3D structure for 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide (DB07043)

25023707
  -OEChem-10051720553D

55 58  0     0  0  0  0  0  0999 V2000
   -3.1839   -4.2490    1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -0.0748    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.2572    0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.9486    0.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.9456   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.0297   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -0.4905    1.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -0.6387   -1.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -2.0251   -0.1519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -4.2994   -1.1823 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -0.4364   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    0.1435    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892   -1.5960   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -1.0270    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    0.6064    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    4.0372   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    2.5464   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.1193    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -0.7740    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    0.6084   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    4.6297    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    4.5752   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166    4.7100    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.5210    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -2.1718    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.3842   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -3.6267    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4406   -0.0235    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816   -0.1671   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    0.1601   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -0.7360   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    0.4415   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    1.0816    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863    0.2345    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -2.4968   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -1.8430   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -0.8422    2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -1.9333    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    5.7255    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    4.3002    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    4.3047    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    5.6707   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    4.2102   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    4.2444   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    5.8033   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    4.4328    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    4.3946   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -2.1123    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    0.2067    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851   -0.0560   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375    0.5365   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -2.9349   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2340   -1.4208   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -5.3126   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -3.8078   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 26  1  0  0  0  0
  7 19  2  0  0  0  0
  7 28  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  2  0  0  0  0
  9 26  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 27  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07043

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CKLCIJCZOIDJQU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)(C)C1=NC(N2CCN(CC2)C2=NC=CC=N2)=C2C=C(C(N)=O)C(N)=NC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)

> <INCHI_KEY>
CKLCIJCZOIDJQU-UHFFFAOYSA-N

> <FORMULA>
C20H25N9O

> <MOLECULAR_WEIGHT>
407.4722

> <EXACT_MASS>
407.218206467

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008171961548287599

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05172980807832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.4511483656666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643199637362235

> <JCHEM_PKA_STRONGEST_BASIC>
3.207362151848156

> <JCHEM_POLAR_SURFACE_AREA>
140.04

> <JCHEM_REFRACTIVITY>
118.53649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide (DB07043)

Structure for 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide (DB07043)