N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C28H32N6O3S — CID 134456311

About N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456311) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• PubChem CID: 134456311
• Molecular Formula: C28H32N6O3S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
• SMILES: COc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C)n2C1CCCCO1
• InChI: InChI=1S/C28H32N6O3S/c1-15-16(2)38-28(29-15)19-10-11-20(22(13-19)36-4)31-21-14-23(33-27(35)18-8-9-18)32-26-25(21)30-17(3)34(26)24-7-5-6-12-37-24/h10-11,13-14,18,24H,5-9,12H2,1-4H3,(H2,31,32,33,35)
• InChIKey: VJRBOFMGGJCYRU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456311) is N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1cc(-c2nc(C)c(C)s2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C)n2C1CCCCO1.

What is the InChIKey of N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

The InChIKey is VJRBOFMGGJCYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-15-16(2)38-28(29-15)19-10-11-20(22(13-19)36-4)31-21-14-23(33-27(35)18-8-9-18)32-26-25(21)30-17(3)34(26)24-7-5-6-12-37-24/h10-11,13-14,18,24H,5-9,12H2,1-4H3,(H2,31,32,33,35).

What are the key properties of N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?

N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 532.67 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methoxyanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).