methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate

C35H55N9O5 — CID 135210306

About methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate

methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate (PubChem CID 135210306) has the molecular formula C35H55N9O5 and a molecular weight of 681.88 g/mol. Its IUPAC name is methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate
• PubChem CID: 135210306
• Molecular Formula: C35H55N9O5
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.43
• IUPAC Name: methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate
• SMILES: COC(=O)COCCCOCCCN1CCN(CCC2(OC)CCN(c3nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n3)CC2)CC1
• InChI: InChI=1S/C35H55N9O5/c1-27(2)44-28(3)38-29-25-37-32(24-30(29)44)39-31-8-12-36-34(40-31)43-15-10-35(47-5,11-16-43)9-14-42-19-17-41(18-20-42)13-6-21-48-22-7-23-49-26-33(45)46-4/h8,12,24-25,27H,6-7,9-11,13-23,26H2,1-5H3,(H,36,37,39,40)
• InChIKey: KPOGAUZYDHHAKS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 132.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate?

The IUPAC name of methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate (CID 135210306) is methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate.

What is the SMILES notation for methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate?

The canonical SMILES for methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate is COC(=O)COCCCOCCCN1CCN(CCC2(OC)CCN(c3nccc(Nc4cc5c(cn4)nc(C)n5C(C)C)n3)CC2)CC1.

What is the InChIKey of methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate?

The InChIKey is KPOGAUZYDHHAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N9O5/c1-27(2)44-28(3)38-29-25-37-32(24-30(29)44)39-31-8-12-36-34(40-31)43-15-10-35(47-5,11-16-43)9-14-42-19-17-41(18-20-42)13-6-21-48-22-7-23-49-26-33(45)46-4/h8,12,24-25,27H,6-7,9-11,13-23,26H2,1-5H3,(H,36,37,39,40).

What are the key properties of methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate?

methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate has a molecular weight of 681.88 g/mol, XLogP of 3.83, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-[4-[2-[4-methoxy-1-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]propoxy]propoxy]acetate is sourced from PubChem (CID 135210306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).