methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate

C37H44N6O9 — CID 69065672

About methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate

methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate (PubChem CID 69065672) has the molecular formula C37H44N6O9 and a molecular weight of 716.79 g/mol. Its IUPAC name is methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate
• PubChem CID: 69065672
• Molecular Formula: C37H44N6O9
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.32
• IUPAC Name: methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate
• SMILES: COC(=O)c1ccccc1OC(=O)N(c1ccnc(Nc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)n1)c1ccc(OC)cc1OC
• InChI: InChI=1S/C37H44N6O9/c1-41-17-19-42(20-18-41)16-9-21-51-32-23-25(22-31(48-4)34(32)49-5)39-36-38-15-14-33(40-36)43(28-13-12-26(46-2)24-30(28)47-3)37(45)52-29-11-8-7-10-27(29)35(44)50-6/h7-8,10-15,22-24H,9,16-21H2,1-6H3,(H,38,39,40)
• InChIKey: KXHHJMJGSZQASV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 146.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	5.39
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-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate?

The IUPAC name of methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate (CID 69065672) is methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate.

What is the SMILES notation for methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate?

The canonical SMILES for methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate is COC(=O)c1ccccc1OC(=O)N(c1ccnc(Nc2cc(OC)c(OC)c(OCCCN3CCN(C)CC3)c2)n1)c1ccc(OC)cc1OC.

What is the InChIKey of methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate?

The InChIKey is KXHHJMJGSZQASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O9/c1-41-17-19-42(20-18-41)16-9-21-51-32-23-25(22-31(48-4)34(32)49-5)39-36-38-15-14-33(40-36)43(28-13-12-26(46-2)24-30(28)47-3)37(45)52-29-11-8-7-10-27(29)35(44)50-6/h7-8,10-15,22-24H,9,16-21H2,1-6H3,(H,38,39,40).

What are the key properties of methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate?

methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate has a molecular weight of 716.79 g/mol, XLogP of 5.39, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-(2,4-dimethoxyphenyl)carbamoyl]oxybenzoate is sourced from PubChem (CID 69065672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).