N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

C30H29N5O2 — CID 171617397

IUPACN-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3ccc(OC4CCCCC4)cc3)c3c(N)ncc(C#N)c3n2C)cc1
InChIInChI=1S/C30H29N5O2/c1-3-25(36)34-22-13-9-20(10-14-22)28-26(27-29(35(28)2)21(17-31)18-33-30(27)32)19-11-15-24(16-12-19)37-23-7-5-4-6-8-23/h3,9-16,18,23H,1,4-8H2,2H3,(H2,32,33)(H,34,36)
InChIKeyICYYNPQDDFOYQP-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.20
Rot. Bonds6

About N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide

N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (PubChem CID 171617397) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
PubChem CID171617397
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC NameN-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(-c3ccc(OC4CCCCC4)cc3)c3c(N)ncc(C#N)c3n2C)cc1
InChIInChI=1S/C30H29N5O2/c1-3-25(36)34-22-13-9-20(10-14-22)28-26(27-29(35(28)2)21(17-31)18-33-30(27)32)19-11-15-24(16-12-19)37-23-7-5-4-6-8-23/h3,9-16,18,23H,1,4-8H2,2H3,(H2,32,33)(H,34,36)
InChIKeyICYYNPQDDFOYQP-UHFFFAOYSA-N
XLogP6.20
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide
CID 171853364
N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171617707
N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171617422
N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyridin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171617721
N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxy-3-fluorophenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-methylprop-2-enamide
CID 171853171
N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171853326
N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide
CID 171617790
N-[4-[4-amino-5-[4-(oxan-4-yloxy)phenyl]pyrazolo[5,1-f][1,2,4]triazin-6-yl]phenyl]prop-2-enamide
CID 171853363
N-[[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-methylphenyl]methyl]prop-2-enamide
CID 171617421
N-[4-[4-amino-7-cyano-1-methyl-3-[4-(1-methylpyrazol-3-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]-2-fluoroprop-2-enamide
CID 171617681
N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308917
N-[4-[4-amino-7-cyano-1-methyl-3-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[3,2-c]pyridin-2-yl]-3-fluorophenyl]-2-fluoroprop-2-enamide
CID 171617743

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide (CID 171617397) is N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(OC4CCCCC4)cc3)c3c(N)ncc(C#N)c3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?
The InChIKey is ICYYNPQDDFOYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-3-25(36)34-22-13-9-20(10-14-22)28-26(27-29(35(28)2)21(17-31)18-33-30(27)32)19-11-15-24(16-12-19)37-23-7-5-4-6-8-23/h3,9-16,18,23H,1,4-8H2,2H3,(H2,32,33)(H,34,36).
What are the key properties of N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide?
N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide has a molecular weight of 491.60 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171617397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).