2-fluoro-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

C34H28FN7O — CID 52934063

About 2-fluoro-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

2-fluoro-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 (PubChem CID 52934063) has the molecular formula C34H28FN7O and a molecular weight of 569.64 g/mol. Its IUPAC name is 2-fluoro-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.

Molecular Properties

• Compound Name: 2-fluoro-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
• PubChem CID: 52934063
• Molecular Formula: C34H28FN7O
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-fluoro-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
• SMILES: CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6F)c5)nc5ccccn45)n3)cc2C1
• InChI: InChI=1S/C34H28FN7O/c1-41-18-15-22-12-13-26(20-24(22)21-41)38-34-36-16-14-29(39-34)32-31(40-30-11-4-5-17-42(30)32)23-7-6-8-25(19-23)37-33(43)27-9-2-3-10-28(27)35/h2-14,16-17,19-20H,15,18,21H2,1H3,(H,37,43)(H,36,38,39)
• InChIKey: DZPAPCZXQXQPOX-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-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?

The IUPAC name of 2-fluoro-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 (CID 52934063) is 2-fluoro-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.

What is the SMILES notation for 2-fluoro-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?

The canonical SMILES for 2-fluoro-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 is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccc6F)c5)nc5ccccn45)n3)cc2C1.

What is the InChIKey of 2-fluoro-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?

The InChIKey is DZPAPCZXQXQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN7O/c1-41-18-15-22-12-13-26(20-24(22)21-41)38-34-36-16-14-29(39-34)32-31(40-30-11-4-5-17-42(30)32)23-7-6-8-25(19-23)37-33(43)27-9-2-3-10-28(27)35/h2-14,16-17,19-20H,15,18,21H2,1H3,(H,37,43)(H,36,38,39).

What are the key properties of 2-fluoro-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?

2-fluoro-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 has a molecular weight of 569.64 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-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 is sourced from PubChem (CID 52934063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).