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

C27H25ClF5N7O — CID 88975614

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

N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide (PubChem CID 88975614) has the molecular formula C27H25ClF5N7O and a molecular weight of 593.99 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide
• PubChem CID: 88975614
• Molecular Formula: C27H25ClF5N7O
• Molecular Weight: 593.99 g/mol
• Exact Mass: 593.17
• IUPAC Name: N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide
• SMILES: O=C(CC(F)(F)F)Nc1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1
• InChI: InChI=1S/C27H25ClF5N7O/c28-19-9-17(37-23(41)10-27(31,32)33)4-5-18(19)24-38-22-13-36-26(35-12-15-3-6-20(29)21(30)8-15)39-25(22)40(24)14-16-2-1-7-34-11-16/h3-6,8-9,13,16,34H,1-2,7,10-12,14H2,(H,37,41)(H,35,36,39)/t16-/m1/s1
• InChIKey: KQAKDVLHRZNZQX-MRXNPFEDSA-N
• XLogP: 5.93
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.99
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide (CID 88975614) is N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide.

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

The canonical SMILES for N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)Nc1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1.

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

The InChIKey is KQAKDVLHRZNZQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25ClF5N7O/c28-19-9-17(37-23(41)10-27(31,32)33)4-5-18(19)24-38-22-13-36-26(35-12-15-3-6-20(29)21(30)8-15)39-25(22)40(24)14-16-2-1-7-34-11-16/h3-6,8-9,13,16,34H,1-2,7,10-12,14H2,(H,37,41)(H,35,36,39)/t16-/m1/s1.

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

N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide has a molecular weight of 593.99 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 88975614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).