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]ethanol

C32H43N9O2 — CID 135157039

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]ethanol

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]ethanol (PubChem CID 135157039) has the molecular formula C32H43N9O2 and a molecular weight of 585.76 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]ethanol.

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]ethanol
• PubChem CID: 135157039
• Molecular Formula: C32H43N9O2
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.35
• 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]ethanol
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCO)CC5)cc3)n4C(C)C)n2)CC1
• InChI: InChI=1S/C32H43N9O2/c1-23(2)41-28-20-30(36-29-8-11-33-32(37-29)40-12-9-26(43-3)10-13-40)34-21-27(28)35-31(41)25-6-4-24(5-7-25)22-39-16-14-38(15-17-39)18-19-42/h4-8,11,20-21,23,26,42H,9-10,12-19,22H2,1-3H3,(H,33,34,36,37)
• InChIKey: ITBGREAAAMYBLJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 107.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]ethanol?

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]ethanol (CID 135157039) 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]ethanol.

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]ethanol?

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]ethanol is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCO)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]ethanol?

The InChIKey is ITBGREAAAMYBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9O2/c1-23(2)41-28-20-30(36-29-8-11-33-32(37-29)40-12-9-26(43-3)10-13-40)34-21-27(28)35-31(41)25-6-4-24(5-7-25)22-39-16-14-38(15-17-39)18-19-42/h4-8,11,20-21,23,26,42H,9-10,12-19,22H2,1-3H3,(H,33,34,36,37).

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]ethanol?

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]ethanol has a molecular weight of 585.76 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]ethanol is sourced from PubChem (CID 135157039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).