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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one

C42H36ClF5N10O2 — CID 171068387

IUPAC7-[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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one
SMILESCc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C42H36ClF5N10O2/c1-24-36-38(53-40(51-24)52-28-5-2-4-27(44)19-28)58(29-11-15-54(16-12-29)23-42(46,47)48)41(60)57(36)30-9-10-34(50-20-30)39(59)55-17-13-31-32-6-3-14-49-37(32)56(35(31)22-55)21-25-7-8-26(43)18-33(25)45/h2-10,14,18-20,29H,11-13,15-17,21-23H2,1H3,(H,51,52,53)
InChIKeyXARPYTAFNLVLFL-UHFFFAOYSA-N
MW843.26 g/mol
LogP7.76
Rot. Bonds8

About 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one

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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one (PubChem CID 171068387) has the molecular formula C42H36ClF5N10O2 and a molecular weight of 843.26 g/mol. Its IUPAC name is 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one.

Molecular Properties

Compound Name7-[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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one
PubChem CID171068387
Molecular FormulaC42H36ClF5N10O2
Molecular Weight843.26 g/mol
Exact Mass842.26
IUPAC Name7-[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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one
SMILESCc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C42H36ClF5N10O2/c1-24-36-38(53-40(51-24)52-28-5-2-4-27(44)19-28)58(29-11-15-54(16-12-29)23-42(46,47)48)41(60)57(36)30-9-10-34(50-20-30)39(59)55-17-13-31-32-6-3-14-49-37(32)56(35(31)22-55)21-25-7-8-26(43)18-33(25)45/h2-10,14,18-20,29H,11-13,15-17,21-23H2,1H3,(H,51,52,53)
InChIKeyXARPYTAFNLVLFL-UHFFFAOYSA-N
XLogP7.76
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.26
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one with MolForge

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Related Compounds

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N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
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N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 168079772
4-[[5-(3,3,4-Trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279754
4-[[5-[4-(3-Methylpyrrolidin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279758
4-[[5-(4-Piperidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279820
4-[[5-[4-[4-(Trifluoromethyl)piperidin-1-yl]piperidin-1-yl]pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279823
4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304064
4-[[5-(3-Propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304066

Frequently Asked Questions

What is the IUPAC name of 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one?
The IUPAC name of 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one (CID 171068387) is 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one.
What is the SMILES notation for 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one?
The canonical SMILES for 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one is Cc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one?
The InChIKey is XARPYTAFNLVLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36ClF5N10O2/c1-24-36-38(53-40(51-24)52-28-5-2-4-27(44)19-28)58(29-11-15-54(16-12-29)23-42(46,47)48)41(60)57(36)30-9-10-34(50-20-30)39(59)55-17-13-31-32-6-3-14-49-37(32)56(35(31)22-55)21-25-7-8-26(43)18-33(25)45/h2-10,14,18-20,29H,11-13,15-17,21-23H2,1H3,(H,51,52,53).
What are the key properties of 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one?
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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one has a molecular weight of 843.26 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-8-one is sourced from PubChem (CID 171068387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).