6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C37H41ClFN5O2 — CID 161310659

About 6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 161310659) has the molecular formula C37H41ClFN5O2 and a molecular weight of 642.22 g/mol. Its IUPAC name is 6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 161310659
• Molecular Formula: C37H41ClFN5O2
• Molecular Weight: 642.22 g/mol
• Exact Mass: 641.29
• IUPAC Name: 6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCCc6cc[nH]c(=O)c6)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C37H41ClFN5O2/c1-23(2)6-3-8-25-18-30(35(39)31(38)19-25)33-21-27-22-44(37(46)43-36(27)42-33)29-14-12-26(13-15-29)32-11-5-10-28(41-32)9-4-7-24-16-17-40-34(45)20-24/h12-23,28,32,41H,3-11H2,1-2H3,(H,40,45)(H,42,43,46)/t28-,32+/m1/s1
• InChIKey: XTZOAWNODNWJOD-NSJVFKKDSA-N
• XLogP: 8.05
• TPSA: 95.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.22
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 161310659) is 6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCCc6cc[nH]c(=O)c6)N5)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is XTZOAWNODNWJOD-NSJVFKKDSA-N. The full InChI is InChI=1S/C37H41ClFN5O2/c1-23(2)6-3-8-25-18-30(35(39)31(38)19-25)33-21-27-22-44(37(46)43-36(27)42-33)29-14-12-26(13-15-29)32-11-5-10-28(41-32)9-4-7-24-16-17-40-34(45)20-24/h12-23,28,32,41H,3-11H2,1-2H3,(H,40,45)(H,42,43,46)/t28-,32+/m1/s1.

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

6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 642.22 g/mol, XLogP of 8.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 161310659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).