1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile

C27H28N8O2 — CID 58014329

IUPAC1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile
SMILESCOc1cnc(Nc2cccc(C(=O)N3CCC(C#N)CC3)c2)nc1-c1cnn(C(CC#N)C2CC2)c1
InChIInChI=1S/C27H28N8O2/c1-37-24-16-30-27(33-25(24)21-15-31-35(17-21)23(7-10-28)19-5-6-19)32-22-4-2-3-20(13-22)26(36)34-11-8-18(14-29)9-12-34/h2-4,13,15-19,23H,5-9,11-12H2,1H3,(H,30,32,33)
InChIKeyRVADBVJBZFPBLQ-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.33
Rot. Bonds8

About 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile

1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile (PubChem CID 58014329) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile
PubChem CID58014329
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile
SMILESCOc1cnc(Nc2cccc(C(=O)N3CCC(C#N)CC3)c2)nc1-c1cnn(C(CC#N)C2CC2)c1
InChIInChI=1S/C27H28N8O2/c1-37-24-16-30-27(33-25(24)21-15-31-35(17-21)23(7-10-28)19-5-6-19)32-22-4-2-3-20(13-22)26(36)34-11-8-18(14-29)9-12-34/h2-4,13,15-19,23H,5-9,11-12H2,1H3,(H,30,32,33)
InChIKeyRVADBVJBZFPBLQ-UHFFFAOYSA-N
XLogP4.33
TPSA132.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[[4-[1-(2-amino-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71011764
3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68589239
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
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-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
CID 58014480
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58014581
3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014406
3-[4-[5-chloro-2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 156865481
3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014647
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine
CID 118672302
3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014596

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile (CID 58014329) is 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile is COc1cnc(Nc2cccc(C(=O)N3CCC(C#N)CC3)c2)nc1-c1cnn(C(CC#N)C2CC2)c1.
What is the InChIKey of 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile?
The InChIKey is RVADBVJBZFPBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-37-24-16-30-27(33-25(24)21-15-31-35(17-21)23(7-10-28)19-5-6-19)32-22-4-2-3-20(13-22)26(36)34-11-8-18(14-29)9-12-34/h2-4,13,15-19,23H,5-9,11-12H2,1H3,(H,30,32,33).
What are the key properties of 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile?
1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile has a molecular weight of 496.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 58014329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).