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

C28H33N7O2 — CID 68589239

IUPAC3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCOCC1CCCN1C(=O)c1cccc(Nc2nccc(-c3cnn(C(CC#N)C4CCCC4)c3)n2)c1
InChIInChI=1S/C28H33N7O2/c1-37-19-24-10-5-15-34(24)27(36)21-8-4-9-23(16-21)32-28-30-14-12-25(33-28)22-17-31-35(18-22)26(11-13-29)20-6-2-3-7-20/h4,8-9,12,14,16-18,20,24,26H,2-3,5-7,10-11,15,19H2,1H3,(H,30,32,33)
InChIKeyCKEDKNSBFCTCQC-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.98
Rot. Bonds9

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

3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 68589239) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID68589239
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCOCC1CCCN1C(=O)c1cccc(Nc2nccc(-c3cnn(C(CC#N)C4CCCC4)c3)n2)c1
InChIInChI=1S/C28H33N7O2/c1-37-19-24-10-5-15-34(24)27(36)21-8-4-9-23(16-21)32-28-30-14-12-25(33-28)22-17-31-35(18-22)26(11-13-29)20-6-2-3-7-20/h4,8-9,12,14,16-18,20,24,26H,2-3,5-7,10-11,15,19H2,1H3,(H,30,32,33)
InChIKeyCKEDKNSBFCTCQC-UHFFFAOYSA-N
XLogP4.98
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[5-Methyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 164609050
[4-[[4-(1-Methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168293981
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide
CID 163218156
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]pyrazole-5-carboxamide
CID 163218261
US11247989, Example 170
CID 132186722
N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide
CID 50974104
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4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidine
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2-[1-[3-(3,5-Dimethylpyrazol-1-yl)-4-fluorobenzoyl]pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 110250732
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CID 58014421
2-[1-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]-3-isocyanocyclobutyl]acetonitrile
CID 58014453
4-[1-(2,4-Difluorobenzoyl)piperidin-4-yl]-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 58014465

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 68589239) is 3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is COCC1CCCN1C(=O)c1cccc(Nc2nccc(-c3cnn(C(CC#N)C4CCCC4)c3)n2)c1.
What is the InChIKey of 3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is CKEDKNSBFCTCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-37-19-24-10-5-15-34(24)27(36)21-8-4-9-23(16-21)32-28-30-14-12-25(33-28)22-17-31-35(18-22)26(11-13-29)20-6-2-3-7-20/h4,8-9,12,14,16-18,20,24,26H,2-3,5-7,10-11,15,19H2,1H3,(H,30,32,33).
What are the key properties of 3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 499.62 g/mol, XLogP of 4.98, 9 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-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 68589239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).