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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one

C42H40ClF7N10O2 — CID 171068267

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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one (PubChem CID 171068267) has the molecular formula C42H40ClF7N10O2 and a molecular weight of 885.29 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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one
• PubChem CID: 171068267
• Molecular Formula: C42H40ClF7N10O2
• Molecular Weight: 885.29 g/mol
• Exact Mass: 884.29
• 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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one
• SMILES: Cc1nc(NCCC(F)(F)F)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/C42H40ClF7N10O2/c1-24-34-36(55-38(54-24)52-15-13-41(45,46)47)60(27-8-16-56(17-9-27)23-40(11-12-40)42(48,49)50)39(62)59(34)28-6-7-32(53-20-28)37(61)57-18-10-29-30-3-2-14-51-35(30)58(33(29)22-57)21-25-4-5-26(43)19-31(25)44/h2-7,14,19-20,27H,8-13,15-18,21-23H2,1H3,(H,52,54,55)
• InChIKey: WIZHLERKSBNDEV-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.29
LogP ≤ 5	8.02
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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one (CID 171068267) 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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one is Cc1nc(NCCC(F)(F)F)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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one?

The InChIKey is WIZHLERKSBNDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF7N10O2/c1-24-34-36(55-38(54-24)52-15-13-41(45,46)47)60(27-8-16-56(17-9-27)23-40(11-12-40)42(48,49)50)39(62)59(34)28-6-7-32(53-20-28)37(61)57-18-10-29-30-3-2-14-51-35(30)58(33(29)22-57)21-25-4-5-26(43)19-31(25)44/h2-7,14,19-20,27H,8-13,15-18,21-23H2,1H3,(H,52,54,55).

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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one has a molecular weight of 885.29 g/mol, XLogP of 8.02, 10 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]-6-methyl-9-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]-2-(3,3,3-trifluoropropylamino)purin-8-one is sourced from PubChem (CID 171068267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).