N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide

C₃₃H₂₈ClF₂N₇OS — CID 58155844

About N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide

N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58155844) has the molecular formula C₃₃H₂₈ClF₂N₇OS and a molecular weight of 644.15 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]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 58155844
• Molecular Formula: C₃₃H₂₈ClF₂N₇OS
• Molecular Weight: 644.15 g/mol
• Exact Mass: 643.17
• IUPAC Name: N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1)c1cc2ccccc2s1
• InChI: InChI=1S/C33H28ClF2N7OS/c34-24-14-22(40-32(44)29-13-21-5-1-2-6-28(21)45-29)8-9-23(24)30-41-27-17-39-33(38-16-19-7-10-25(35)26(36)12-19)42-31(27)43(30)18-20-4-3-11-37-15-20/h1-2,5-10,12-14,17,20,37H,3-4,11,15-16,18H2,(H,40,44)(H,38,39,42)/t20-/m1/s1
• InChIKey: CMCFVVJWIOJFBL-HXUWFJFHSA-N
• XLogP: 7.50
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.15
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 58155844) is N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide.

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]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(-c2nc3cnc(NCc4ccc(F)c(F)c4)nc3n2C[C@@H]2CCCNC2)c(Cl)c1)c1cc2ccccc2s1.

What is the InChIKey of N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is CMCFVVJWIOJFBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H28ClF2N7OS/c34-24-14-22(40-32(44)29-13-21-5-1-2-6-28(21)45-29)8-9-23(24)30-41-27-17-39-33(38-16-19-7-10-25(35)26(36)12-19)42-31(27)43(30)18-20-4-3-11-37-15-20/h1-2,5-10,12-14,17,20,37H,3-4,11,15-16,18H2,(H,40,44)(H,38,39,42)/t20-/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]-1-benzothiophene-2-carboxamide?

N-[3-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-9-[[(3R)-piperidin-3-yl]methyl]purin-8-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 644.15 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58155844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58155844 — identifiers, structure, computed properties (public domain)

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