N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide

C23H27N7O2S — CID 58014392

IUPACN-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIInChI=1S/C23H27N7O2S/c1-16-13-25-23(27-19-7-9-20(10-8-19)29-33(2,31)32)28-22(16)18-14-26-30(15-18)21(11-12-24)17-5-3-4-6-17/h7-10,13-15,17,21,29H,3-6,11H2,1-2H3,(H,25,27,28)
InChIKeyQCEDMLHJEOQQBB-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide

N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 58014392) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID58014392
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC NameN-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIInChI=1S/C23H27N7O2S/c1-16-13-25-23(27-19-7-9-20(10-8-19)29-33(2,31)32)28-22(16)18-14-26-30(15-18)21(11-12-24)17-5-3-4-6-17/h7-10,13-15,17,21,29H,3-6,11H2,1-2H3,(H,25,27,28)
InChIKeyQCEDMLHJEOQQBB-UHFFFAOYSA-N
XLogP4.41
TPSA125.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 58014392) is N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide is Cc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1.
What is the InChIKey of N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is QCEDMLHJEOQQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-16-13-25-23(27-19-7-9-20(10-8-19)29-33(2,31)32)28-22(16)18-14-26-30(15-18)21(11-12-24)17-5-3-4-6-17/h7-10,13-15,17,21,29H,3-6,11H2,1-2H3,(H,25,27,28).
What are the key properties of N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide?
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58014392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).