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]benzenesulfonamide

C33H29N7O2S — CID 56680317

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]benzenesulfonamide

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]benzenesulfonamide (PubChem CID 56680317) has the molecular formula C33H29N7O2S and a molecular weight of 587.71 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]benzenesulfonamide.

Molecular Properties

• Compound Name: 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]benzenesulfonamide
• PubChem CID: 56680317
• Molecular Formula: C33H29N7O2S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.21
• IUPAC Name: 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]benzenesulfonamide
• SMILES: CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NS(=O)(=O)c6ccccc6)c5)nc5ccccn45)n3)cc2C1
• InChI: InChI=1S/C33H29N7O2S/c1-39-19-16-23-13-14-26(21-25(23)22-39)35-33-34-17-15-29(36-33)32-31(37-30-12-5-6-18-40(30)32)24-8-7-9-27(20-24)38-43(41,42)28-10-3-2-4-11-28/h2-15,17-18,20-21,38H,16,19,22H2,1H3,(H,34,35,36)
• InChIKey: SAKZRMKAJKEMKV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]benzenesulfonamide?

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]benzenesulfonamide (CID 56680317) 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]benzenesulfonamide.

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]benzenesulfonamide?

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]benzenesulfonamide is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NS(=O)(=O)c6ccccc6)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]benzenesulfonamide?

The InChIKey is SAKZRMKAJKEMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2S/c1-39-19-16-23-13-14-26(21-25(23)22-39)35-33-34-17-15-29(36-33)32-31(37-30-12-5-6-18-40(30)32)24-8-7-9-27(20-24)38-43(41,42)28-10-3-2-4-11-28/h2-15,17-18,20-21,38H,16,19,22H2,1H3,(H,34,35,36).

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]benzenesulfonamide?

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]benzenesulfonamide has a molecular weight of 587.71 g/mol, XLogP of 5.99, 7 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]benzenesulfonamide is sourced from PubChem (CID 56680317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).