2,6-difluoro-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]benzamide;hydrochloride

C34H28ClF2N7O — CID 56663302

About 2,6-difluoro-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]benzamide;hydrochloride

2,6-difluoro-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]benzamide;hydrochloride (PubChem CID 56663302) has the molecular formula C34H28ClF2N7O and a molecular weight of 624.10 g/mol. Its IUPAC name is 2,6-difluoro-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]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2,6-difluoro-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]benzamide;hydrochloride
• PubChem CID: 56663302
• Molecular Formula: C34H28ClF2N7O
• Molecular Weight: 624.10 g/mol
• Exact Mass: 623.20
• IUPAC Name: 2,6-difluoro-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]benzamide;hydrochloride
• SMILES: CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1.Cl
• InChI: InChI=1S/C34H27F2N7O.ClH/c1-42-17-14-21-11-12-25(19-23(21)20-42)39-34-37-15-13-28(40-34)32-31(41-29-10-2-3-16-43(29)32)22-6-4-7-24(18-22)38-33(44)30-26(35)8-5-9-27(30)36;/h2-13,15-16,18-19H,14,17,20H2,1H3,(H,38,44)(H,37,39,40);1H
• InChIKey: KYPPUOHHIJPYMG-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.10
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-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]benzamide;hydrochloride?

The IUPAC name of 2,6-difluoro-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]benzamide;hydrochloride (CID 56663302) is 2,6-difluoro-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]benzamide;hydrochloride.

What is the SMILES notation for 2,6-difluoro-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]benzamide;hydrochloride?

The canonical SMILES for 2,6-difluoro-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]benzamide;hydrochloride is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5ccccn45)n3)cc2C1.Cl.

What is the InChIKey of 2,6-difluoro-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]benzamide;hydrochloride?

The InChIKey is KYPPUOHHIJPYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N7O.ClH/c1-42-17-14-21-11-12-25(19-23(21)20-42)39-34-37-15-13-28(40-34)32-31(41-29-10-2-3-16-43(29)32)22-6-4-7-24(18-22)38-33(44)30-26(35)8-5-9-27(30)36;/h2-13,15-16,18-19H,14,17,20H2,1H3,(H,38,44)(H,37,39,40);1H.

What are the key properties of 2,6-difluoro-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]benzamide;hydrochloride?

2,6-difluoro-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]benzamide;hydrochloride has a molecular weight of 624.10 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-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]benzamide;hydrochloride is sourced from PubChem (CID 56663302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).