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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one

C45H44ClF3N10O2 — CID 171068407

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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
SMILESCc1nc(Nc2cc(F)cc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C45H44ClF3N10O2/c1-26-39-41(54-43(52-26)53-31-20-29(47)19-30(48)21-31)59(32-11-15-55(16-12-32)25-45(2,3)4)44(61)58(39)33-9-10-37(51-22-33)42(60)56-17-13-34-35-6-5-14-50-40(35)57(38(34)24-56)23-27-7-8-28(46)18-36(27)49/h5-10,14,18-22,32H,11-13,15-17,23-25H2,1-4H3,(H,52,53,54)
InChIKeyXYRGVVPIRDJJDO-UHFFFAOYSA-N
MW849.36 g/mol
LogP8.38
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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one (PubChem CID 171068407) has the molecular formula C45H44ClF3N10O2 and a molecular weight of 849.36 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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
PubChem CID171068407
Molecular FormulaC45H44ClF3N10O2
Molecular Weight849.36 g/mol
Exact Mass848.33
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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one
SMILESCc1nc(Nc2cc(F)cc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C45H44ClF3N10O2/c1-26-39-41(54-43(52-26)53-31-20-29(47)19-30(48)21-31)59(32-11-15-55(16-12-32)25-45(2,3)4)44(61)58(39)33-9-10-37(51-22-33)42(60)56-17-13-34-35-6-5-14-50-40(35)57(38(34)24-56)23-27-7-8-28(46)18-36(27)49/h5-10,14,18-22,32H,11-13,15-17,23-25H2,1-4H3,(H,52,53,54)
InChIKeyXYRGVVPIRDJJDO-UHFFFAOYSA-N
XLogP8.38
TPSA119.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.36
LogP ≤ 58.38
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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one with MolForge

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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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one (CID 171068407) 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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one is Cc1nc(Nc2cc(F)cc(F)c2)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 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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one?
The InChIKey is XYRGVVPIRDJJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44ClF3N10O2/c1-26-39-41(54-43(52-26)53-31-20-29(47)19-30(48)21-31)59(32-11-15-55(16-12-32)25-45(2,3)4)44(61)58(39)33-9-10-37(51-22-33)42(60)56-17-13-34-35-6-5-14-50-40(35)57(38(34)24-56)23-27-7-8-28(46)18-36(27)49/h5-10,14,18-22,32H,11-13,15-17,23-25H2,1-4H3,(H,52,53,54).
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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one has a molecular weight of 849.36 g/mol, XLogP of 8.38, 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-(3,5-difluoroanilino)-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methylpurin-8-one is sourced from PubChem (CID 171068407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).