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

C18H25N7O — CID 118179388

IUPAC4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCn3cccn3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C18H25N7O/c1-18(2)10-14(4-5-15(18)26)23-16-13(11-19)12-21-17(24-16)20-7-9-25-8-3-6-22-25/h3,6,8,12,14-15,26H,4-5,7,9-10H2,1-2H3,(H2,20,21,23,24)/t14-,15+/m1/s1
InChIKeyZUKHZSSPVNSPTH-CABCVRRESA-N
MW355.45 g/mol
LogP2.01
Rot. Bonds6

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

4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile (PubChem CID 118179388) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile
PubChem CID118179388
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCn3cccn3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C18H25N7O/c1-18(2)10-14(4-5-15(18)26)23-16-13(11-19)12-21-17(24-16)20-7-9-25-8-3-6-22-25/h3,6,8,12,14-15,26H,4-5,7,9-10H2,1-2H3,(H2,20,21,23,24)/t14-,15+/m1/s1
InChIKeyZUKHZSSPVNSPTH-CABCVRRESA-N
XLogP2.01
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile (CID 118179388) is 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCCn3cccn3)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile?
The InChIKey is ZUKHZSSPVNSPTH-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N7O/c1-18(2)10-14(4-5-15(18)26)23-16-13(11-19)12-21-17(24-16)20-7-9-25-8-3-6-22-25/h3,6,8,12,14-15,26H,4-5,7,9-10H2,1-2H3,(H2,20,21,23,24)/t14-,15+/m1/s1.
What are the key properties of 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile?
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile has a molecular weight of 355.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-(2-pyrazol-1-ylethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).