3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile

C24H29N7 — CID 164844598

IUPAC3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile
SMILESCc1cc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C)ccc1N(C)CC(C)(C)C#N
InChIInChI=1S/C24H29N7/c1-16-10-18(6-9-21(16)30(5)15-24(3,4)14-25)22-17(2)11-26-23(29-22)28-19-12-27-31(13-19)20-7-8-20/h6,9-13,20H,7-8,15H2,1-5H3,(H,26,28,29)
InChIKeySNGYYMHUCHONNX-UHFFFAOYSA-N
MW415.55 g/mol
LogP5.02
Rot. Bonds7

About 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile

3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile (PubChem CID 164844598) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile
PubChem CID164844598
Molecular FormulaC24H29N7
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC Name3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile
SMILESCc1cc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C)ccc1N(C)CC(C)(C)C#N
InChIInChI=1S/C24H29N7/c1-16-10-18(6-9-21(16)30(5)15-24(3,4)14-25)22-17(2)11-26-23(29-22)28-19-12-27-31(13-19)20-7-8-20/h6,9-13,20H,7-8,15H2,1-5H3,(H,26,28,29)
InChIKeySNGYYMHUCHONNX-UHFFFAOYSA-N
XLogP5.02
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 171472779
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
4-(6-chloro-3-pyridinyl)-5-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 155203798
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol
CID 155204644
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
1-[4-[2-[[1-[1-(cyanomethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoyl]azetidine-3-carbonitrile
CID 150342470
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 151290892
1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-phosphanylphenoxy]methyl]cyclopropane-1-carbonitrile
CID 174258728
2-[(1S)-1-cyanoethyl]-4-[2-[[1-(2,6-dimethyloxan-4-yl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161582
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile (CID 164844598) is 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile is Cc1cc(-c2nc(Nc3cnn(C4CC4)c3)ncc2C)ccc1N(C)CC(C)(C)C#N.
What is the InChIKey of 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile?
The InChIKey is SNGYYMHUCHONNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7/c1-16-10-18(6-9-21(16)30(5)15-24(3,4)14-25)22-17(2)11-26-23(29-22)28-19-12-27-31(13-19)20-7-8-20/h6,9-13,20H,7-8,15H2,1-5H3,(H,26,28,29).
What are the key properties of 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile?
3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile has a molecular weight of 415.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N,2-dimethylanilino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 164844598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).