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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one

C45H39ClF6N10O2 — CID 171068220

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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one (PubChem CID 171068220) has the molecular formula C45H39ClF6N10O2 and a molecular weight of 901.32 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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one.

Molecular Properties

• Compound Name: 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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one
• PubChem CID: 171068220
• Molecular Formula: C45H39ClF6N10O2
• Molecular Weight: 901.32 g/mol
• Exact Mass: 900.29
• IUPAC Name: 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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one
• SMILES: Cc1nc(Nc2ccc(F)c(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C45H39ClF6N10O2/c1-25-38-40(57-42(55-25)56-28-6-8-33(47)35(49)20-28)62(29-10-16-58(17-11-29)24-44(13-14-44)45(50,51)52)43(64)61(38)30-7-9-36(54-21-30)41(63)59-18-12-31-32-3-2-15-53-39(32)60(37(31)23-59)22-26-4-5-27(46)19-34(26)48/h2-9,15,19-21,29H,10-14,16-18,22-24H2,1H3,(H,55,56,57)
• InChIKey: NMEJGRBTJGJBMH-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.32
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one (CID 171068220) 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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one is Cc1nc(Nc2ccc(F)c(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(Cl)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC2(C(F)(F)F)CC2)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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one?

The InChIKey is NMEJGRBTJGJBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39ClF6N10O2/c1-25-38-40(57-42(55-25)56-28-6-8-33(47)35(49)20-28)62(29-10-16-58(17-11-29)24-44(13-14-44)45(50,51)52)43(64)61(38)30-7-9-36(54-21-30)41(63)59-18-12-31-32-3-2-15-53-39(32)60(37(31)23-59)22-26-4-5-27(46)19-34(26)48/h2-9,15,19-21,29H,10-14,16-18,22-24H2,1H3,(H,55,56,57).

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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one has a molecular weight of 901.32 g/mol, XLogP of 8.68, 9 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-(3,4-difluoroanilino)-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one is sourced from PubChem (CID 171068220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).