3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide

C30H31N7O2 — CID 58014480

IUPAC3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1cccc(Nc2nccc(-c3cnn(C(CC#N)C4CCCC4)c3)n2)c1
InChIInChI=1S/C30H31N7O2/c1-39-28-12-5-4-9-23(28)18-33-29(38)22-10-6-11-25(17-22)35-30-32-16-14-26(36-30)24-19-34-37(20-24)27(13-15-31)21-7-2-3-8-21/h4-6,9-12,14,16-17,19-21,27H,2-3,7-8,13,18H2,1H3,(H,33,38)(H,32,35,36)
InChIKeyFHMXQSOZZKFHOP-UHFFFAOYSA-N
MW521.63 g/mol
LogP5.67
Rot. Bonds10

About 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide

3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 58014480) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
PubChem CID58014480
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1cccc(Nc2nccc(-c3cnn(C(CC#N)C4CCCC4)c3)n2)c1
InChIInChI=1S/C30H31N7O2/c1-39-28-12-5-4-9-23(28)18-33-29(38)22-10-6-11-25(17-22)35-30-32-16-14-26(36-30)24-19-34-37(20-24)27(13-15-31)21-7-2-3-8-21/h4-6,9-12,14,16-17,19-21,27H,2-3,7-8,13,18H2,1H3,(H,33,38)(H,32,35,36)
InChIKeyFHMXQSOZZKFHOP-UHFFFAOYSA-N
XLogP5.67
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58014581
3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68589239
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine
CID 118672302
3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014647
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 58014455
N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide
CID 58014640
1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile
CID 58014329
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014403
3-[[4-[1-(2-amino-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 71011724
3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014406
3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014584

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide (CID 58014480) is 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide is COc1ccccc1CNC(=O)c1cccc(Nc2nccc(-c3cnn(C(CC#N)C4CCCC4)c3)n2)c1.
What is the InChIKey of 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The InChIKey is FHMXQSOZZKFHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-39-28-12-5-4-9-23(28)18-33-29(38)22-10-6-11-25(17-22)35-30-32-16-14-26(36-30)24-19-34-37(20-24)27(13-15-31)21-7-2-3-8-21/h4-6,9-12,14,16-17,19-21,27H,2-3,7-8,13,18H2,1H3,(H,33,38)(H,32,35,36).
What are the key properties of 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide?
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 521.63 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 58014480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).