7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one

C46H41F7N10O3 — CID 171068256

About 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one

7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one (PubChem CID 171068256) has the molecular formula C46H41F7N10O3 and a molecular weight of 914.89 g/mol. Its IUPAC name is 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one.

Molecular Properties

• Compound Name: 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one
• PubChem CID: 171068256
• Molecular Formula: C46H41F7N10O3
• Molecular Weight: 914.89 g/mol
• Exact Mass: 914.33
• IUPAC Name: 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one
• SMILES: Cc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(OC(F)F)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C46H41F7N10O3/c1-26-38-40(58-43(56-26)57-29-5-2-4-28(47)20-29)63(30-11-17-59(18-12-30)25-45(14-15-45)46(51,52)53)44(65)62(38)31-8-10-36(55-22-31)41(64)60-19-13-33-34-6-3-16-54-39(34)61(37(33)24-60)23-27-7-9-32(21-35(27)48)66-42(49)50/h2-10,16,20-22,30,42H,11-15,17-19,23-25H2,1H3,(H,56,57,58)
• InChIKey: YBXSFMGCMSTRMZ-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 128.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.89
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one?

The IUPAC name of 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one (CID 171068256) is 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one.

What is the SMILES notation for 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one?

The canonical SMILES for 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one is Cc1nc(Nc2cccc(F)c2)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(OC(F)F)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC2(C(F)(F)F)CC2)CC1.

What is the InChIKey of 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one?

The InChIKey is YBXSFMGCMSTRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F7N10O3/c1-26-38-40(58-43(56-26)57-29-5-2-4-28(47)20-29)63(30-11-17-59(18-12-30)25-45(14-15-45)46(51,52)53)44(65)62(38)31-8-10-36(55-22-31)41(64)60-19-13-33-34-6-3-16-54-39(34)61(37(33)24-60)23-27-7-9-32(21-35(27)48)66-42(49)50/h2-10,16,20-22,30,42H,11-15,17-19,23-25H2,1H3,(H,56,57,58).

What are the key properties of 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one?

7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one has a molecular weight of 914.89 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[8-[[4-(difluoromethoxy)-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-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]purin-8-one is sourced from PubChem (CID 171068256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).