3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C33H29ClF5N7O — CID 88975611

About 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 88975611) has the molecular formula C33H29ClF5N7O and a molecular weight of 670.09 g/mol. Its IUPAC name is 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
• PubChem CID: 88975611
• Molecular Formula: C33H29ClF5N7O
• Molecular Weight: 670.09 g/mol
• Exact Mass: 669.20
• IUPAC Name: 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
• SMILES: O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
• InChI: InChI=1S/C33H29ClF5N7O/c34-25-13-22(31(47)41-15-19-3-1-5-23(11-19)33(37,38)39)7-8-24(25)29-44-28-17-43-32(42-16-20-6-9-26(35)27(36)12-20)45-30(28)46(29)18-21-4-2-10-40-14-21/h1,3,5-9,11-13,17,21,40H,2,4,10,14-16,18H2,(H,41,47)(H,42,43,45)/t21-/m1/s1
• InChIKey: HOQGEYLWLNAQAZ-OAQYLSRUSA-N
• XLogP: 6.99
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.09
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?

The IUPAC name of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 88975611) is 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

What is the SMILES notation for 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?

The canonical SMILES for 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?

The InChIKey is HOQGEYLWLNAQAZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H29ClF5N7O/c34-25-13-22(31(47)41-15-19-3-1-5-23(11-19)33(37,38)39)7-8-24(25)29-44-28-17-43-32(42-16-20-6-9-26(35)27(36)12-20)45-30(28)46(29)18-21-4-2-10-40-14-21/h1,3,5-9,11-13,17,21,40H,2,4,10,14-16,18H2,(H,41,47)(H,42,43,45)/t21-/m1/s1.

What are the key properties of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?

3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 670.09 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 88975611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).