3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C27H31N7O2 — CID 58014647

IUPAC3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCO[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnn(C(CC#N)C5CCCC5)c4)n3)cc2)C1
InChIInChI=1S/C27H31N7O2/c1-36-23-12-15-33(18-23)26(35)20-6-8-22(9-7-20)31-27-29-14-11-24(32-27)21-16-30-34(17-21)25(10-13-28)19-4-2-3-5-19/h6-9,11,14,16-17,19,23,25H,2-5,10,12,15,18H2,1H3,(H,29,31,32)/t23-,25?/m0/s1
InChIKeyNUHNUVYBUGKNNH-LFQPHHBNSA-N
MW485.59 g/mol
LogP4.59
Rot. Bonds8

About 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 58014647) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID58014647
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCO[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnn(C(CC#N)C5CCCC5)c4)n3)cc2)C1
InChIInChI=1S/C27H31N7O2/c1-36-23-12-15-33(18-23)26(35)20-6-8-22(9-7-20)31-27-29-14-11-24(32-27)21-16-30-34(17-21)25(10-13-28)19-4-2-3-5-19/h6-9,11,14,16-17,19,23,25H,2-5,10,12,15,18H2,1H3,(H,29,31,32)/t23-,25?/m0/s1
InChIKeyNUHNUVYBUGKNNH-LFQPHHBNSA-N
XLogP4.59
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
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-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68589239
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 58014455
3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014584
3-cyclopentyl-3-[4-[2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014402
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-fluoropyrrolidine-2-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68756260
3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014403
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
CID 58014480
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine
CID 118672302

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 58014647) is 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is CO[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnn(C(CC#N)C5CCCC5)c4)n3)cc2)C1.
What is the InChIKey of 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is NUHNUVYBUGKNNH-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-36-23-12-15-33(18-23)26(35)20-6-8-22(9-7-20)31-27-29-14-11-24(32-27)21-16-30-34(17-21)25(10-13-28)19-4-2-3-5-19/h6-9,11,14,16-17,19,23,25H,2-5,10,12,15,18H2,1H3,(H,29,31,32)/t23-,25?/m0/s1.
What are the key properties of 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 485.59 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 58014647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).