N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide

C28H21N7O — CID 58345214

IUPACN-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
SMILESNc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C28H21N7O/c29-25-22(7-3-14-31-25)26-34-23-8-4-15-32-27(23)35(26)20-11-9-18(10-12-20)17-33-28(36)24-21-6-2-1-5-19(21)13-16-30-24/h1-16H,17H2,(H2,29,31)(H,33,36)
InChIKeyKUWIHWVYVAUUBT-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.54
Rot. Bonds5

About N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide

N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide (PubChem CID 58345214) has the molecular formula C28H21N7O and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
PubChem CID58345214
Molecular FormulaC28H21N7O
Molecular Weight471.52 g/mol
Exact Mass471.18
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide
SMILESNc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C28H21N7O/c29-25-22(7-3-14-31-25)26-34-23-8-4-15-32-27(23)35(26)20-11-9-18(10-12-20)17-33-28(36)24-21-6-2-1-5-19(21)13-16-30-24/h1-16H,17H2,(H2,29,31)(H,33,36)
InChIKeyKUWIHWVYVAUUBT-UHFFFAOYSA-N
XLogP4.54
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide 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 N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide (CID 58345214) is N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide is Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide?
The InChIKey is KUWIHWVYVAUUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O/c29-25-22(7-3-14-31-25)26-34-23-8-4-15-32-27(23)35(26)20-11-9-18(10-12-20)17-33-28(36)24-21-6-2-1-5-19(21)13-16-30-24/h1-16H,17H2,(H2,29,31)(H,33,36).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide?
N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 58345214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).