3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C38H41ClFN7O — CID 160644065

About 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 160644065) has the molecular formula C38H41ClFN7O and a molecular weight of 666.25 g/mol. Its IUPAC name is 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 160644065
• Molecular Formula: C38H41ClFN7O
• Molecular Weight: 666.25 g/mol
• Exact Mass: 665.30
• IUPAC Name: 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5CCC[C@H](CCNc6nc7ccccc7[nH]6)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C38H41ClFN7O/c1-23(2)7-5-8-24-19-29(35(40)30(39)20-24)34-21-26-22-47(38(48)46-36(26)43-34)28-15-13-25(14-16-28)31-12-6-9-27(42-31)17-18-41-37-44-32-10-3-4-11-33(32)45-37/h3-4,10-11,13-16,19-23,27,31,42H,5-9,12,17-18H2,1-2H3,(H2,41,44,45)(H,43,46,48)/t27-,31-/m1/s1
• InChIKey: LVWDAQMEHQJMJP-DLFZDVPBSA-N
• XLogP: 8.71
• TPSA: 103.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.25
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 160644065) is 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5CCC[C@H](CCNc6nc7ccccc7[nH]6)N5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is LVWDAQMEHQJMJP-DLFZDVPBSA-N. The full InChI is InChI=1S/C38H41ClFN7O/c1-23(2)7-5-8-24-19-29(35(40)30(39)20-24)34-21-26-22-47(38(48)46-36(26)43-34)28-15-13-25(14-16-28)31-12-6-9-27(42-31)17-18-41-37-44-32-10-3-4-11-33(32)45-37/h3-4,10-11,13-16,19-23,27,31,42H,5-9,12,17-18H2,1-2H3,(H2,41,44,45)(H,43,46,48)/t27-,31-/m1/s1.

What are the key properties of 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 666.25 g/mol, XLogP of 8.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 160644065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).