2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H31ClN8O2 — CID 67391479

About 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391479) has the molecular formula C28H31ClN8O2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391479
• Molecular Formula: C28H31ClN8O2
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.23
• IUPAC Name: 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: COc1ccc(CN2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(Cl)c1OC
• InChI: InChI=1S/C28H31ClN8O2/c1-38-23-4-3-19(24(29)26(23)39-2)14-35-11-6-21(7-12-35)36-16-28(17-36,8-9-30)37-15-20(13-34-37)25-22-5-10-31-27(22)33-18-32-25/h3-5,10,13,15,18,21H,6-8,11-12,14,16-17H2,1-2H3,(H,31,32,33)
• InChIKey: GOLJRHSZAPEKIT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 108.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391479) is 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is COc1ccc(CN2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c(Cl)c1OC.

What is the InChIKey of 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is GOLJRHSZAPEKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O2/c1-38-23-4-3-19(24(29)26(23)39-2)14-35-11-6-21(7-12-35)36-16-28(17-36,8-9-30)37-15-20(13-34-37)25-22-5-10-31-27(22)33-18-32-25/h3-5,10,13,15,18,21H,6-8,11-12,14,16-17H2,1-2H3,(H,31,32,33).

What are the key properties of 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 547.06 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).