N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide

C32H27N7OS — CID 52934527

IUPACN-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6cccs6)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C32H27N7OS/c1-38-16-13-21-10-11-25(19-23(21)20-38)35-32-33-14-12-26(36-32)30-29(37-28-9-2-3-15-39(28)30)22-6-4-7-24(18-22)34-31(40)27-8-5-17-41-27/h2-12,14-15,17-19H,13,16,20H2,1H3,(H,34,40)(H,33,35,36)
InChIKeyYBEWCBXSWICJFC-UHFFFAOYSA-N
MW557.68 g/mol
LogP6.50
Rot. Bonds6

About N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide

N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 52934527) has the molecular formula C32H27N7OS and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
PubChem CID52934527
Molecular FormulaC32H27N7OS
Molecular Weight557.68 g/mol
Exact Mass557.20
IUPAC NameN-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6cccs6)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C32H27N7OS/c1-38-16-13-21-10-11-25(19-23(21)20-38)35-32-33-14-12-26(36-32)30-29(37-28-9-2-3-15-39(28)30)22-6-4-7-24(18-22)34-31(40)27-8-5-17-41-27/h2-12,14-15,17-19H,13,16,20H2,1H3,(H,34,40)(H,33,35,36)
InChIKeyYBEWCBXSWICJFC-UHFFFAOYSA-N
XLogP6.50
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-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-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide (CID 52934527) is N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6cccs6)c5)nc5ccccn45)n3)cc2C1.
What is the InChIKey of N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is YBEWCBXSWICJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7OS/c1-38-16-13-21-10-11-25(19-23(21)20-38)35-32-33-14-12-26(36-32)30-29(37-28-9-2-3-15-39(28)30)22-6-4-7-24(18-22)34-31(40)27-8-5-17-41-27/h2-12,14-15,17-19H,13,16,20H2,1H3,(H,34,40)(H,33,35,36).
What are the key properties of N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?
N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 52934527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).