5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile

C28H30N10O2S — CID 67392305

IUPAC5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile
SMILESCN(C)c1ccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc1C#N
InChIInChI=1S/C28H30N10O2S/c1-35(2)25-4-3-23(13-20(25)14-30)41(39,40)37-11-6-22(7-12-37)36-17-28(18-36,8-9-29)38-16-21(15-34-38)26-24-5-10-31-27(24)33-19-32-26/h3-5,10,13,15-16,19,22H,6-8,11-12,17-18H2,1-2H3,(H,31,32,33)
InChIKeyIEIADWBVIAXTRN-UHFFFAOYSA-N
MW570.68 g/mol
LogP2.54
Rot. Bonds7

About 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile

5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile (PubChem CID 67392305) has the molecular formula C28H30N10O2S and a molecular weight of 570.68 g/mol. Its IUPAC name is 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile.

Molecular Properties

Compound Name5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile
PubChem CID67392305
Molecular FormulaC28H30N10O2S
Molecular Weight570.68 g/mol
Exact Mass570.23
IUPAC Name5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile
SMILESCN(C)c1ccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc1C#N
InChIInChI=1S/C28H30N10O2S/c1-35(2)25-4-3-23(13-20(25)14-30)41(39,40)37-11-6-22(7-12-37)36-17-28(18-36,8-9-29)38-16-21(15-34-38)26-24-5-10-31-27(24)33-19-32-26/h3-5,10,13,15-16,19,22H,6-8,11-12,17-18H2,1-2H3,(H,31,32,33)
InChIKeyIEIADWBVIAXTRN-UHFFFAOYSA-N
XLogP2.54
TPSA150.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile?
The IUPAC name of 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile (CID 67392305) is 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile.
What is the SMILES notation for 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile?
The canonical SMILES for 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile is CN(C)c1ccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc1C#N.
What is the InChIKey of 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile?
The InChIKey is IEIADWBVIAXTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N10O2S/c1-35(2)25-4-3-23(13-20(25)14-30)41(39,40)37-11-6-22(7-12-37)36-17-28(18-36,8-9-29)38-16-21(15-34-38)26-24-5-10-31-27(24)33-19-32-26/h3-5,10,13,15-16,19,22H,6-8,11-12,17-18H2,1-2H3,(H,31,32,33).
What are the key properties of 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile?
5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile has a molecular weight of 570.68 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonyl-2-(dimethylamino)benzonitrile is sourced from PubChem (CID 67392305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).