4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile

C19H26N6O — CID 118179379

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCn3cccc3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C19H26N6O/c1-19(2)11-15(5-6-16(19)26)23-17-14(12-20)13-22-18(24-17)21-7-10-25-8-3-4-9-25/h3-4,8-9,13,15-16,26H,5-7,10-11H2,1-2H3,(H2,21,22,23,24)/t15-,16+/m1/s1
InChIKeyJKGHUGGFLABARL-CVEARBPZSA-N
MW354.46 g/mol
LogP2.61
Rot. Bonds6

About 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile (PubChem CID 118179379) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile
PubChem CID118179379
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCn3cccc3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C19H26N6O/c1-19(2)11-15(5-6-16(19)26)23-17-14(12-20)13-22-18(24-17)21-7-10-25-8-3-4-9-25/h3-4,8-9,13,15-16,26H,5-7,10-11H2,1-2H3,(H2,21,22,23,24)/t15-,16+/m1/s1
InChIKeyJKGHUGGFLABARL-CVEARBPZSA-N
XLogP2.61
TPSA98.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile
CID 118179388
2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179463
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 159490454
2-[2-(2-cyclopropylpyrimidin-5-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 158215554
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118182947
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118182968
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile
CID 118179496
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2H-indazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118182860
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118182864
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 126500532
4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate
CID 162327600
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(1H-indol-7-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 160623895

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile (CID 118179379) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCCn3cccc3)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile?
The InChIKey is JKGHUGGFLABARL-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N6O/c1-19(2)11-15(5-6-16(19)26)23-17-14(12-20)13-22-18(24-17)21-7-10-25-8-3-4-9-25/h3-4,8-9,13,15-16,26H,5-7,10-11H2,1-2H3,(H2,21,22,23,24)/t15-,16+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile has a molecular weight of 354.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrrol-1-ylethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).