N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide

C31H39BrN8O2 — CID 178180564

About N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide

N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide (PubChem CID 178180564) has the molecular formula C31H39BrN8O2 and a molecular weight of 635.61 g/mol. Its IUPAC name is N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide
• PubChem CID: 178180564
• Molecular Formula: C31H39BrN8O2
• Molecular Weight: 635.61 g/mol
• Exact Mass: 634.24
• IUPAC Name: N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide
• SMILES: Cc1cc(-c2nc3ncc(Br)c(NC4CCN(C)CC4)c3[nH]2)c(C)n1-c1cccc(N(C)C(=O)CN2CCOCC2)c1
• InChI: InChI=1S/C31H39BrN8O2/c1-20-16-25(30-35-29-28(26(32)18-33-31(29)36-30)34-22-8-10-37(3)11-9-22)21(2)40(20)24-7-5-6-23(17-24)38(4)27(41)19-39-12-14-42-15-13-39/h5-7,16-18,22H,8-15,19H2,1-4H3,(H2,33,34,35,36)
• InChIKey: BGHYJPUQBCTDAT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 94.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide?

The IUPAC name of N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide (CID 178180564) is N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide is Cc1cc(-c2nc3ncc(Br)c(NC4CCN(C)CC4)c3[nH]2)c(C)n1-c1cccc(N(C)C(=O)CN2CCOCC2)c1.

What is the InChIKey of N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide?

The InChIKey is BGHYJPUQBCTDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN8O2/c1-20-16-25(30-35-29-28(26(32)18-33-31(29)36-30)34-22-8-10-37(3)11-9-22)21(2)40(20)24-7-5-6-23(17-24)38(4)27(41)19-39-12-14-42-15-13-39/h5-7,16-18,22H,8-15,19H2,1-4H3,(H2,33,34,35,36).

What are the key properties of N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide?

N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide has a molecular weight of 635.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[6-bromo-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethylpyrrol-1-yl]phenyl]-N-methyl-2-morpholin-4-ylacetamide is sourced from PubChem (CID 178180564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).