4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide

C24H27N7O — CID 91561358

IUPAC4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide
SMILESCc1cnc(NCc2ccc(C(N)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIInChI=1S/C24H27N7O/c1-16-12-27-24(28-13-17-6-8-19(9-7-17)23(26)32)30-22(16)20-14-29-31(15-20)21(10-11-25)18-4-2-3-5-18/h6-9,12,14-15,18,21H,2-5,10,13H2,1H3,(H2,26,32)(H,27,28,30)
InChIKeyBBCIVHPMKPIUTL-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.00
Rot. Bonds8

About 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide

4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 91561358) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide
PubChem CID91561358
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide
SMILESCc1cnc(NCc2ccc(C(N)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIInChI=1S/C24H27N7O/c1-16-12-27-24(28-13-17-6-8-19(9-7-17)23(26)32)30-22(16)20-14-29-31(15-20)21(10-11-25)18-4-2-3-5-18/h6-9,12,14-15,18,21H,2-5,10,13H2,1H3,(H2,26,32)(H,27,28,30)
InChIKeyBBCIVHPMKPIUTL-UHFFFAOYSA-N
XLogP4.00
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide (CID 91561358) is 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide is Cc1cnc(NCc2ccc(C(N)=O)cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1.
What is the InChIKey of 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is BBCIVHPMKPIUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-16-12-27-24(28-13-17-6-8-19(9-7-17)23(26)32)30-22(16)20-14-29-31(15-20)21(10-11-25)18-4-2-3-5-18/h6-9,12,14-15,18,21H,2-5,10,13H2,1H3,(H2,26,32)(H,27,28,30).
What are the key properties of 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide?
4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 429.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 91561358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).