2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile

C30H28N6O — CID 67502255

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCc1cn(-c2ccc(C#N)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccccc4)c3)c12
InChIInChI=1S/C30H28N6O/c1-20-17-36(24-10-7-22(16-31)26(15-24)34-23-8-11-25(37)12-9-23)30-29(20)28(13-14-32-30)35-18-27(33-19-35)21-5-3-2-4-6-21/h2-7,10,13-15,17-19,23,25,34,37H,8-9,11-12H2,1H3
InChIKeyNLGCIYQBQDCZSP-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.77
Rot. Bonds5

About 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile

2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile (PubChem CID 67502255) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
PubChem CID67502255
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCc1cn(-c2ccc(C#N)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccccc4)c3)c12
InChIInChI=1S/C30H28N6O/c1-20-17-36(24-10-7-22(16-31)26(15-24)34-23-8-11-25(37)12-9-23)30-29(20)28(13-14-32-30)35-18-27(33-19-35)21-5-3-2-4-6-21/h2-7,10,13-15,17-19,23,25,34,37H,8-9,11-12H2,1H3
InChIKeyNLGCIYQBQDCZSP-UHFFFAOYSA-N
XLogP5.77
TPSA91.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile 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-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile (CID 67502255) is 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile is Cc1cn(-c2ccc(C#N)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccccc4)c3)c12.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The InChIKey is NLGCIYQBQDCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-20-17-36(24-10-7-22(16-31)26(15-24)34-23-8-11-25(37)12-9-23)30-29(20)28(13-14-32-30)35-18-27(33-19-35)21-5-3-2-4-6-21/h2-7,10,13-15,17-19,23,25,34,37H,8-9,11-12H2,1H3.
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile has a molecular weight of 488.60 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-[3-methyl-4-(4-phenylimidazol-1-yl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 67502255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).