2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile

C19H19N7O — CID 56646632

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESCn1nccc1Nc1nccc(-c2ccc(N3CC[C@H](O)C3)c(C#N)c2)n1
InChIInChI=1S/C19H19N7O/c1-25-18(5-8-22-25)24-19-21-7-4-16(23-19)13-2-3-17(14(10-13)11-20)26-9-6-15(27)12-26/h2-5,7-8,10,15,27H,6,9,12H2,1H3,(H,21,23,24)/t15-/m0/s1
InChIKeyODYAIQQUGOAPGH-HNNXBMFYSA-N
MW361.41 g/mol
LogP2.06
Rot. Bonds4

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile

2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 56646632) has the molecular formula C19H19N7O and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID56646632
Molecular FormulaC19H19N7O
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESCn1nccc1Nc1nccc(-c2ccc(N3CC[C@H](O)C3)c(C#N)c2)n1
InChIInChI=1S/C19H19N7O/c1-25-18(5-8-22-25)24-19-21-7-4-16(23-19)13-2-3-17(14(10-13)11-20)26-9-6-15(27)12-26/h2-5,7-8,10,15,27H,6,9,12H2,1H3,(H,21,23,24)/t15-/m0/s1
InChIKeyODYAIQQUGOAPGH-HNNXBMFYSA-N
XLogP2.06
TPSA102.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1-{2-[(3,5-Dimethylphenyl)amino]pyrimidin-4-Yl}-3-Methyl-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 102515520
3-(2-(4-(2-Methyl-2H-tetrazol-5-yl)phenylamino)pyrimidin-4-yl)-5-morpholinobenzonitrile
CID 44627682
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
CID 53232414
1-[[3-Methyl-1-[2-[(1-methyl-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
CID 71698733
2-[4-[3-[[8-Methyl-2-[(1-methylpyrazol-3-yl)amino]-5,6-dihydropyrazolo[3,4-h]quinazolin-9-yl]methyl]phenyl]pyrazol-1-yl]ethanol
CID 89708835
(R)-1-(dimethylamino)-4-(3-(2,6-dimethylphenylamino)-6-(phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)butan-2-ol
CID 44562725
N-[5-[[3-cyano-7-[[1-(2-hydroxyethyl)pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide
CID 72164046
(3R)-1-[[1-(2-anilinopyrimidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192139
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192142
1-[[1-[2-(3,5-Dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol
CID 122192144
2-[5-[[5-Methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]ethanol
CID 162669829
N-[1-(2-methoxyethyl)pyrazol-3-yl]-8-methyl-9-[(3-methylphenyl)methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 56602621

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile (CID 56646632) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile is Cn1nccc1Nc1nccc(-c2ccc(N3CC[C@H](O)C3)c(C#N)c2)n1.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is ODYAIQQUGOAPGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N7O/c1-25-18(5-8-22-25)24-19-21-7-4-16(23-19)13-2-3-17(14(10-13)11-20)26-9-6-15(27)12-26/h2-5,7-8,10,15,27H,6,9,12H2,1H3,(H,21,23,24)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 361.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 56646632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).