3D structure for 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE (DB07612)

5288016
  -OEChem-10051721053D

45 47  0     0  0  0  0  0  0999 V2000
    4.8153    2.4371   -0.3522 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.9249    1.1528 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    0.3809   -0.9526 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -1.9723    0.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.4232    0.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    1.8595   -0.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6045   -2.0297   -0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -3.1098   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -3.6708    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -4.1639    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.6690   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -0.6553    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    0.3119    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.5933   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    0.0450    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    1.0576   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    2.5879   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    2.3304   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    0.7896    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    0.8370    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.4839   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475    1.8049    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415    1.1402   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150   -0.7422   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168    1.5467    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005    0.2731    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -2.0658    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -3.9305    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -4.5772   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.9561    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -4.4772    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -5.0566   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855   -3.7723   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -3.5437   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -2.1624   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.0122   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -0.9466    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    3.5908   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    3.1496   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -1.2895   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147    2.8030    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2063    2.3350    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0697    0.0841    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -2.7671   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5972   -2.2172   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  2  0  0  0  0
  7 24  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07612

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NC1=NC(=NC2=C1C=C(C=C2)C1=CC=CC(N)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)

> <INCHI_KEY>
XQKJVNGGVLHNLA-UHFFFAOYSA-N

> <FORMULA>
C19H19F3N4

> <MOLECULAR_WEIGHT>
360.3762

> <EXACT_MASS>
360.156181243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008984586427132401

> <JCHEM_AVERAGE_POLARIZABILITY>
35.946963159820854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.981863252666668

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.541085942639437

> <JCHEM_PKA_STRONGEST_BASIC>
3.954414455133102

> <JCHEM_POLAR_SURFACE_AREA>
63.83

> <JCHEM_REFRACTIVITY>
98.58460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-03 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 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE (DB07612)

Structure for 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE (DB07612)