[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate

C35H41FN6O5 — CID 91410754

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

[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate (PubChem CID 91410754) has the molecular formula C35H41FN6O5 and a molecular weight of 644.75 g/mol. Its IUPAC name is [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate
• PubChem CID: 91410754
• Molecular Formula: C35H41FN6O5
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.31
• IUPAC Name: [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate
• SMILES: COc1ccc(OC)c(NC(=O)Oc2cc(-c3cccc(C)c3C)nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C35H41FN6O5/c1-23-8-6-9-27(24(23)2)29-22-33(47-35(43)39-30-21-26(44-4)11-13-32(30)45-5)40-34(38-29)37-25-10-12-31(28(36)20-25)46-19-7-14-42-17-15-41(3)16-18-42/h6,8-13,20-22H,7,14-19H2,1-5H3,(H,39,43)(H,37,38,40)
• InChIKey: PPQVDGYVRKRBBI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate (CID 91410754) is [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate.

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

The canonical SMILES for [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate is COc1ccc(OC)c(NC(=O)Oc2cc(-c3cccc(C)c3C)nc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1.

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

The InChIKey is PPQVDGYVRKRBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5/c1-23-8-6-9-27(24(23)2)29-22-33(47-35(43)39-30-21-26(44-4)11-13-32(30)45-5)40-34(38-29)37-25-10-12-31(28(36)20-25)46-19-7-14-42-17-15-41(3)16-18-42/h6,8-13,20-22H,7,14-19H2,1-5H3,(H,39,43)(H,37,38,40).

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

[6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate has a molecular weight of 644.75 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,3-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)carbamate is sourced from PubChem (CID 91410754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).