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

C23H27ClN6O — CID 118182889

IUPAC2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3c[nH]c4ccc(Cl)cc34)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C23H27ClN6O/c1-23(2)10-17(4-6-20(23)31)29-21-15(11-25)13-28-22(30-21)26-8-7-14-12-27-19-5-3-16(24)9-18(14)19/h3,5,9,12-13,17,20,27,31H,4,6-8,10H2,1-2H3,(H2,26,28,29,30)/t17-,20+/m1/s1
InChIKeyVUVNBUPHYANBJR-XLIONFOSSA-N
MW438.96 g/mol
LogP4.49
Rot. Bonds6

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

2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118182889) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID118182889
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Nc2nc(NCCc3c[nH]c4ccc(Cl)cc34)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C23H27ClN6O/c1-23(2)10-17(4-6-20(23)31)29-21-15(11-25)13-28-22(30-21)26-8-7-14-12-27-19-5-3-16(24)9-18(14)19/h3,5,9,12-13,17,20,27,31H,4,6-8,10H2,1-2H3,(H2,26,28,29,30)/t17-,20+/m1/s1
InChIKeyVUVNBUPHYANBJR-XLIONFOSSA-N
XLogP4.49
TPSA109.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]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 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 118182889) is 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Nc2nc(NCCc3c[nH]c4ccc(Cl)cc34)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VUVNBUPHYANBJR-XLIONFOSSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-23(2)10-17(4-6-20(23)31)29-21-15(11-25)13-28-22(30-21)26-8-7-14-12-27-19-5-3-16(24)9-18(14)19/h3,5,9,12-13,17,20,27,31H,4,6-8,10H2,1-2H3,(H2,26,28,29,30)/t17-,20+/m1/s1.
What are the key properties of 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 438.96 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118182889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).