2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate

C34H45N9O3 — CID 135157182

About 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate

2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate (PubChem CID 135157182) has the molecular formula C34H45N9O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate
• PubChem CID: 135157182
• Molecular Formula: C34H45N9O3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.36
• IUPAC Name: 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOC(C)=O)CC5)cc3)n4C(C)C)n2)CC1
• InChI: InChI=1S/C34H45N9O3/c1-24(2)43-30-21-32(38-31-9-12-35-34(39-31)42-13-10-28(45-4)11-14-42)36-22-29(30)37-33(43)27-7-5-26(6-8-27)23-41-17-15-40(16-18-41)19-20-46-25(3)44/h5-9,12,21-22,24,28H,10-11,13-20,23H2,1-4H3,(H,35,36,38,39)
• InChIKey: BBVTXOITLRYLNP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 113.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate?

The IUPAC name of 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate (CID 135157182) is 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate.

What is the SMILES notation for 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate?

The canonical SMILES for 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOC(C)=O)CC5)cc3)n4C(C)C)n2)CC1.

What is the InChIKey of 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate?

The InChIKey is BBVTXOITLRYLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O3/c1-24(2)43-30-21-32(38-31-9-12-35-34(39-31)42-13-10-28(45-4)11-14-42)36-22-29(30)37-33(43)27-7-5-26(6-8-27)23-41-17-15-40(16-18-41)19-20-46-25(3)44/h5-9,12,21-22,24,28H,10-11,13-20,23H2,1-4H3,(H,35,36,38,39).

What are the key properties of 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate?

2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate has a molecular weight of 627.79 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 135157182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).