2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one

C39H40Cl2FN9O2 — CID 171068342

IUPAC2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
SMILESCc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C39H40Cl2FN9O2/c1-23-33-35(46-37(41)45-23)51(26-11-15-47(16-12-26)22-39(2,3)4)38(53)50(33)27-9-10-31(44-19-27)36(52)48-17-13-28-29-6-5-14-43-34(29)49(32(28)21-48)20-24-7-8-25(40)18-30(24)42/h5-10,14,18-19,26H,11-13,15-17,20-22H2,1-4H3
InChIKeyFMZIUDZDIBQUQT-UHFFFAOYSA-N
MW756.71 g/mol
LogP7.01
Rot. Bonds6

About 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one

2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one (PubChem CID 171068342) has the molecular formula C39H40Cl2FN9O2 and a molecular weight of 756.71 g/mol. Its IUPAC name is 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one.

Molecular Properties

Compound Name2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
PubChem CID171068342
Molecular FormulaC39H40Cl2FN9O2
Molecular Weight756.71 g/mol
Exact Mass755.27
IUPAC Name2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
SMILESCc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C39H40Cl2FN9O2/c1-23-33-35(46-37(41)45-23)51(26-11-15-47(16-12-26)22-39(2,3)4)38(53)50(33)27-9-10-31(44-19-27)36(52)48-17-13-28-29-6-5-14-43-34(29)49(32(28)21-48)20-24-7-8-25(40)18-30(24)42/h5-10,14,18-19,26H,11-13,15-17,20-22H2,1-4H3
InChIKeyFMZIUDZDIBQUQT-UHFFFAOYSA-N
XLogP7.01
TPSA106.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.71
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one with MolForge

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Related Compounds

7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid
CID 171068362
4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-2-[2-methyl-4-(trifluoromethoxy)phenyl]-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile
CID 171068393
4-[[5-[5-[2-[2-chloro-4-(trifluoromethoxy)anilino]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile
CID 171068285
4-[[5-[5-[9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-6-methyl-8-oxopurin-7-yl]pyridine-2-carbonyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl]methyl]-3-fluorobenzonitrile
CID 171068351
7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-(3-fluoroanilino)-6-methyl-9-piperidin-4-ylpurin-8-one
CID 171068307
tert-butyl 4-[5-bromo-1-[6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-2-oxoimidazo[4,5-b]pyrazin-3-yl]piperidine-1-carboxylate
CID 171068233
7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]phenyl]-9-[(3S)-1-(2,2-dimethylpropyl)piperidin-3-yl]-6-methyl-2-[2-(trifluoromethoxy)anilino]purin-8-one
CID 171068295
6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal
CID 87061050
tert-butyl 4-[2-chloro-7-(4-methoxycarbonylphenyl)-6-methyl-8-oxopurin-9-yl]piperidine-1-carboxylate
CID 171068464
5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid
CID 121468607
4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 56597674
3-[(3R)-3-[1-(6-chloro-3-pyridinyl)-2-oxoimidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
CID 146451063

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
The IUPAC name of 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one (CID 171068342) is 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one.
What is the SMILES notation for 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
The canonical SMILES for 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one is Cc1nc(Cl)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
The InChIKey is FMZIUDZDIBQUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2FN9O2/c1-23-33-35(46-37(41)45-23)51(26-11-15-47(16-12-26)22-39(2,3)4)38(53)50(33)27-9-10-31(44-19-27)36(52)48-17-13-28-29-6-5-14-43-34(29)49(32(28)21-48)20-24-7-8-25(40)18-30(24)42/h5-10,14,18-19,26H,11-13,15-17,20-22H2,1-4H3.
What are the key properties of 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one has a molecular weight of 756.71 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[6-[8-[(4-chloro-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one is sourced from PubChem (CID 171068342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).