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

C23H26N10O2S — CID 67391596

IUPAC2-[1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cnc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1
InChIInChI=1S/C23H26N10O2S/c1-30-12-20(28-16-30)36(34,35)32-8-3-18(4-9-32)31-13-23(14-31,5-6-24)33-11-17(10-29-33)21-19-2-7-25-22(19)27-15-26-21/h2,7,10-12,15-16,18H,3-5,8-9,13-14H2,1H3,(H,25,26,27)
InChIKeyCKGOHBCZKHFMPE-UHFFFAOYSA-N
MW506.60 g/mol
LogP1.33
Rot. Bonds6

About 2-[1-[1-(1-methylimidazol-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-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391596) has the molecular formula C23H26N10O2S and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[1-[1-(1-methylimidazol-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 Name2-[1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391596
Molecular FormulaC23H26N10O2S
Molecular Weight506.60 g/mol
Exact Mass506.20
IUPAC Name2-[1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cnc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1
InChIInChI=1S/C23H26N10O2S/c1-30-12-20(28-16-30)36(34,35)32-8-3-18(4-9-32)31-13-23(14-31,5-6-24)33-11-17(10-29-33)21-19-2-7-25-22(19)27-15-26-21/h2,7,10-12,15-16,18H,3-5,8-9,13-14H2,1H3,(H,25,26,27)
InChIKeyCKGOHBCZKHFMPE-UHFFFAOYSA-N
XLogP1.33
TPSA141.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
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CID 68260892

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1-methylimidazol-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-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391596) is 2-[1-[1-(1-methylimidazol-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-methylimidazol-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-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cn1cnc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1.
What is the InChIKey of 2-[1-[1-(1-methylimidazol-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 CKGOHBCZKHFMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O2S/c1-30-12-20(28-16-30)36(34,35)32-8-3-18(4-9-32)31-13-23(14-31,5-6-24)33-11-17(10-29-33)21-19-2-7-25-22(19)27-15-26-21/h2,7,10-12,15-16,18H,3-5,8-9,13-14H2,1H3,(H,25,26,27).
What are the key properties of 2-[1-[1-(1-methylimidazol-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-methylimidazol-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 506.60 g/mol, XLogP of 1.33, 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-methylimidazol-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 67391596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).