N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide

C33H42N8O — CID 137045514

About N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide

N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 137045514) has the molecular formula C33H42N8O and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide
• PubChem CID: 137045514
• Molecular Formula: C33H42N8O
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.35
• IUPAC Name: N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide
• SMILES: CCc1cc(NC(=O)CC(C)(C)C)cc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CN(C)C=C5N4CCN(C)CC4)c3c2)c1
• InChI: InChI=1S/C33H42N8O/c1-7-21-14-23(16-24(15-21)34-29(42)18-33(2,3)4)22-8-9-26-25(17-22)30(38-37-26)32-35-27-19-40(6)20-28(31(27)36-32)41-12-10-39(5)11-13-41/h8-9,14-17,20H,7,10-13,18-19H2,1-6H3,(H,34,42)(H,35,36)(H,37,38)
• InChIKey: BMQMXHPXFCTGAV-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 96.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide (CID 137045514) is N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide is CCc1cc(NC(=O)CC(C)(C)C)cc(-c2ccc3[nH]nc(-c4nc5c([nH]4)CN(C)C=C5N4CCN(C)CC4)c3c2)c1.

What is the InChIKey of N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide?

The InChIKey is BMQMXHPXFCTGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O/c1-7-21-14-23(16-24(15-21)34-29(42)18-33(2,3)4)22-8-9-26-25(17-22)30(38-37-26)32-35-27-19-40(6)20-28(31(27)36-32)41-12-10-39(5)11-13-41/h8-9,14-17,20H,7,10-13,18-19H2,1-6H3,(H,34,42)(H,35,36)(H,37,38).

What are the key properties of N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide?

N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 566.75 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-5-[3-[5-methyl-7-(4-methylpiperazin-1-yl)-3,4-dihydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137045514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).