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

C31H29ClF2N8O — CID 58155569

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

3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 58155569) has the molecular formula C31H29ClF2N8O and a molecular weight of 603.08 g/mol. Its IUPAC name is 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 58155569
• Molecular Formula: C31H29ClF2N8O
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.21
• IUPAC Name: 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(NCc1cccnc1)c1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
• InChI: InChI=1S/C31H29ClF2N8O/c32-24-12-22(30(43)37-16-20-3-1-9-35-13-20)6-7-23(24)28-40-27-17-39-31(38-15-19-5-8-25(33)26(34)11-19)41-29(27)42(28)18-21-4-2-10-36-14-21/h1,3,5-9,11-13,17,21,36H,2,4,10,14-16,18H2,(H,37,43)(H,38,39,41)/t21-/m1/s1
• InChIKey: GKLINLIDCJDQJY-OAQYLSRUSA-N
• XLogP: 5.36
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 58155569) is 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)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-(pyridin-3-ylmethyl)benzamide?

The InChIKey is GKLINLIDCJDQJY-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H29ClF2N8O/c32-24-12-22(30(43)37-16-20-3-1-9-35-13-20)6-7-23(24)28-40-27-17-39-31(38-15-19-5-8-25(33)26(34)11-19)41-29(27)42(28)18-21-4-2-10-36-14-21/h1,3,5-9,11-13,17,21,36H,2,4,10,14-16,18H2,(H,37,43)(H,38,39,41)/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-(pyridin-3-ylmethyl)benzamide?

3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 603.08 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 58155569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).