4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile

C23H28N6O2 — CID 118179429

IUPAC4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@H](O)CCC[C@@H]1Nc1nc(NCCC2C(=O)Nc3ccccc32)ncc1C#N
InChIInChI=1S/C23H28N6O2/c1-23(2)18(8-5-9-19(23)30)28-20-14(12-24)13-26-22(29-20)25-11-10-16-15-6-3-4-7-17(15)27-21(16)31/h3-4,6-7,13,16,18-19,30H,5,8-11H2,1-2H3,(H,27,31)(H2,25,26,28,29)/t16?,18-,19+/m0/s1
InChIKeySGONHPBWOZEIRE-NGFYBIIMSA-N
MW420.52 g/mol
LogP3.24
Rot. Bonds6

About 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile

4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118179429) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID118179429
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile
SMILESCC1(C)[C@H](O)CCC[C@@H]1Nc1nc(NCCC2C(=O)Nc3ccccc32)ncc1C#N
InChIInChI=1S/C23H28N6O2/c1-23(2)18(8-5-9-19(23)30)28-20-14(12-24)13-26-22(29-20)25-11-10-16-15-6-3-4-7-17(15)27-21(16)31/h3-4,6-7,13,16,18-19,30H,5,8-11H2,1-2H3,(H,27,31)(H2,25,26,28,29)/t16?,18-,19+/m0/s1
InChIKeySGONHPBWOZEIRE-NGFYBIIMSA-N
XLogP3.24
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile (CID 118179429) is 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile is CC1(C)[C@H](O)CCC[C@@H]1Nc1nc(NCCC2C(=O)Nc3ccccc32)ncc1C#N.
What is the InChIKey of 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is SGONHPBWOZEIRE-NGFYBIIMSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(2)18(8-5-9-19(23)30)28-20-14(12-24)13-26-22(29-20)25-11-10-16-15-6-3-4-7-17(15)27-21(16)31/h3-4,6-7,13,16,18-19,30H,5,8-11H2,1-2H3,(H,27,31)(H2,25,26,28,29)/t16?,18-,19+/m0/s1.
What are the key properties of 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile?
4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 420.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-3-hydroxy-2,2-dimethylcyclohexyl]amino]-2-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).