[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate

C34H39FN6O4 — CID 91408195

About [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate

[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate (PubChem CID 91408195) has the molecular formula C34H39FN6O4 and a molecular weight of 614.72 g/mol. Its IUPAC name is [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
• PubChem CID: 91408195
• Molecular Formula: C34H39FN6O4
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.30
• IUPAC Name: [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
• SMILES: COc1ccc(OC)c(N(C)C(=O)Oc2cc(-c3ccc(C)c(C)c3C)nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C34H39FN6O4/c1-21-8-11-26(23(3)22(21)2)28-20-32(45-34(42)40(5)30-19-25(43-6)10-13-31(30)44-7)38-33(37-28)36-24-9-12-29(27(35)18-24)41-16-14-39(4)15-17-41/h8-13,18-20H,14-17H2,1-7H3,(H,36,37,38)
• InChIKey: UWCOTSGKTIUAEK-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?

The IUPAC name of [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate (CID 91408195) is [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?

The canonical SMILES for [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate is COc1ccc(OC)c(N(C)C(=O)Oc2cc(-c3ccc(C)c(C)c3C)nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c1.

What is the InChIKey of [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?

The InChIKey is UWCOTSGKTIUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O4/c1-21-8-11-26(23(3)22(21)2)28-20-32(45-34(42)40(5)30-19-25(43-6)10-13-31(30)44-7)38-33(37-28)36-24-9-12-29(27(35)18-24)41-16-14-39(4)15-17-41/h8-13,18-20H,14-17H2,1-7H3,(H,36,37,38).

What are the key properties of [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?

[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate has a molecular weight of 614.72 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate is sourced from PubChem (CID 91408195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).