2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C24H28N10O2S — CID 67391421

About 2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391421) has the molecular formula C24H28N10O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-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-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391421
• Molecular Formula: C24H28N10O2S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1nc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cn1C
• InChI: InChI=1S/C24H28N10O2S/c1-17-30-21(13-31(17)2)37(35,36)33-9-4-19(5-10-33)32-14-24(15-32,6-7-25)34-12-18(11-29-34)22-20-3-8-26-23(20)28-16-27-22/h3,8,11-13,16,19H,4-6,9-10,14-15H2,1-2H3,(H,26,27,28)
• InChIKey: SKJYTNXCNZQSIF-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 141.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-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-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391421) is 2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-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-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-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-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cc1nc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cn1C.

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

The InChIKey is SKJYTNXCNZQSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N10O2S/c1-17-30-21(13-31(17)2)37(35,36)33-9-4-19(5-10-33)32-14-24(15-32,6-7-25)34-12-18(11-29-34)22-20-3-8-26-23(20)28-16-27-22/h3,8,11-13,16,19H,4-6,9-10,14-15H2,1-2H3,(H,26,27,28).

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

2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 520.62 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).