1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

C₂₈H₃₁N₅O₃S — CID 159985939

About 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (PubChem CID 159985939) has the molecular formula C₂₈H₃₁N₅O₃S and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
• PubChem CID: 159985939
• Molecular Formula: C₂₈H₃₁N₅O₃S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
• SMILES: COc1c(Nc2cc(CC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nc(C)cs1
• InChI: InChI=1S/C28H31N5O3S/c1-16-15-37-28(29-16)20-7-6-8-21(26(20)35-3)32-22-13-19(14-23(34)18-10-11-18)31-27-25(22)30-17(2)33(27)24-9-4-5-12-36-24/h6-8,13,15,18,24H,4-5,9-12,14H2,1-3H3,(H,31,32)
• InChIKey: QSQCXPDQQAUOLY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone (CID 159985939) is 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is COc1c(Nc2cc(CC(=O)C3CC3)nc3c2nc(C)n3C2CCCCO2)cccc1-c1nc(C)cs1.

What is the InChIKey of 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

The InChIKey is QSQCXPDQQAUOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-16-15-37-28(29-16)20-7-6-8-21(26(20)35-3)32-22-13-19(14-23(34)18-10-11-18)31-27-25(22)30-17(2)33(27)24-9-4-5-12-36-24/h6-8,13,15,18,24H,4-5,9-12,14H2,1-3H3,(H,31,32).

What are the key properties of 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone?

1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone has a molecular weight of 517.66 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[7-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)anilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 159985939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159985939 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.