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]-1-benzothiophene-2-carboxamide

C36H29N7OS — CID 52934754

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]-1-benzothiophene-2-carboxamide
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6cc7ccccc7s6)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C36H29N7OS/c1-42-18-15-23-12-13-28(20-26(23)22-42)39-36-37-16-14-29(40-36)34-33(41-32-11-4-5-17-43(32)34)25-8-6-9-27(19-25)38-35(44)31-21-24-7-2-3-10-30(24)45-31/h2-14,16-17,19-21H,15,18,22H2,1H3,(H,38,44)(H,37,39,40)
InChIKeyKDXLEBOBQWVEBS-UHFFFAOYSA-N
MW607.74 g/mol
LogP7.66
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]-1-benzothiophene-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]-1-benzothiophene-2-carboxamide (PubChem CID 52934754) has the molecular formula C36H29N7OS and a molecular weight of 607.74 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]-1-benzothiophene-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]-1-benzothiophene-2-carboxamide
PubChem CID52934754
Molecular FormulaC36H29N7OS
Molecular Weight607.74 g/mol
Exact Mass607.22
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]-1-benzothiophene-2-carboxamide
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6cc7ccccc7s6)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C36H29N7OS/c1-42-18-15-23-12-13-28(20-26(23)22-42)39-36-37-16-14-29(40-36)34-33(41-32-11-4-5-17-43(32)34)25-8-6-9-27(19-25)38-35(44)31-21-24-7-2-3-10-30(24)45-31/h2-14,16-17,19-21H,15,18,22H2,1H3,(H,38,44)(H,37,39,40)
InChIKeyKDXLEBOBQWVEBS-UHFFFAOYSA-N
XLogP7.66
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 57.66
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]-1-benzothiophene-2-carboxamide with MolForge

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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]-1-benzothiophene-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]-1-benzothiophene-2-carboxamide (CID 52934754) 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]-1-benzothiophene-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]-1-benzothiophene-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]-1-benzothiophene-2-carboxamide is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6cc7ccccc7s6)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]-1-benzothiophene-2-carboxamide?
The InChIKey is KDXLEBOBQWVEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N7OS/c1-42-18-15-23-12-13-28(20-26(23)22-42)39-36-37-16-14-29(40-36)34-33(41-32-11-4-5-17-43(32)34)25-8-6-9-27(19-25)38-35(44)31-21-24-7-2-3-10-30(24)45-31/h2-14,16-17,19-21H,15,18,22H2,1H3,(H,38,44)(H,37,39,40).
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]-1-benzothiophene-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]-1-benzothiophene-2-carboxamide has a molecular weight of 607.74 g/mol, XLogP of 7.66, 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]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 52934754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).