Mrv1909 02142318232D          

 32 35  0  0  0  0            999 V2000
    0.6078   11.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   10.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   10.5402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    9.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    9.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 25  2  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  9 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17520

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC1=NC=C(C(=O)N1C)C1=CC=C(OC2=CC=NC(=C2)C2=CN(C)N=C2)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27)

> <INCHI_KEY>
TVGAHWWPABTBCX-UHFFFAOYSA-N

> <FORMULA>
C23H25N7O2

> <MOLECULAR_WEIGHT>
431.5

> <EXACT_MASS>
431.206973073

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0035953145457006184

> <JCHEM_AVERAGE_POLARIZABILITY>
46.85676758593584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]-3,4-dihydropyrimidin-4-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.2003919883333323

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.547334745096608

> <JCHEM_POLAR_SURFACE_AREA>
97.53000000000002

> <JCHEM_REFRACTIVITY>
131.2534

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17520

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vimseltinib

> <SYNONYMS>
2-(isopropylamino)-3-methyl-5-(6-methyl-5-((2-(1-methyl-1h-pyrazol-4-yl)pyridin-4-yl)oxy)pyridin-2-yl)pyrimidin-4(3h)-one; 3-methyl-2-((1-methylethyl)amino)-5-(6-methyl-5-((2-(1-methyl-1h-pyrazol-4-yl)-4-pyridinyl)oxy)-2-pyridinyl)-4(3h)-pyrimidinone; 4(3h)-pyrimidinone, 3-methyl-2-((1-methylethyl)amino)-5-(6-methyl-5-((2-(1-methyl-1h-pyrazol-4-yl)-4-pyridinyl)oxy)-2-pyridinyl)-

$$$$