N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide

C25H27N9O2S — CID 58014640

IUPACN-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)Nc2cccc(Nc3nccc(-c4cnn(C(CC#N)C5CCCC5)c4)n3)c2)n1
InChIInChI=1S/C25H27N9O2S/c1-33-14-11-24(31-33)37(35,36)32-21-8-4-7-20(15-21)29-25-27-13-10-22(30-25)19-16-28-34(17-19)23(9-12-26)18-5-2-3-6-18/h4,7-8,10-11,13-18,23,32H,2-3,5-6,9H2,1H3,(H,27,29,30)
InChIKeyZQHRTEUUSMYDGK-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.26
Rot. Bonds9

About N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide

N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide (PubChem CID 58014640) has the molecular formula C25H27N9O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide
PubChem CID58014640
Molecular FormulaC25H27N9O2S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC NameN-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide
SMILESCn1ccc(S(=O)(=O)Nc2cccc(Nc3nccc(-c4cnn(C(CC#N)C5CCCC5)c4)n3)c2)n1
InChIInChI=1S/C25H27N9O2S/c1-33-14-11-24(31-33)37(35,36)32-21-8-4-7-20(15-21)29-25-27-13-10-22(30-25)19-16-28-34(17-19)23(9-12-26)18-5-2-3-6-18/h4,7-8,10-11,13-18,23,32H,2-3,5-6,9H2,1H3,(H,27,29,30)
InChIKeyZQHRTEUUSMYDGK-UHFFFAOYSA-N
XLogP4.26
TPSA143.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide?
The IUPAC name of N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide (CID 58014640) is N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide?
The canonical SMILES for N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide is Cn1ccc(S(=O)(=O)Nc2cccc(Nc3nccc(-c4cnn(C(CC#N)C5CCCC5)c4)n3)c2)n1.
What is the InChIKey of N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide?
The InChIKey is ZQHRTEUUSMYDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2S/c1-33-14-11-24(31-33)37(35,36)32-21-8-4-7-20(15-21)29-25-27-13-10-22(30-25)19-16-28-34(17-19)23(9-12-26)18-5-2-3-6-18/h4,7-8,10-11,13-18,23,32H,2-3,5-6,9H2,1H3,(H,27,29,30).
What are the key properties of N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide?
N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide has a molecular weight of 517.62 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 58014640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).