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

C36H42FN5O7 — CID 91094780

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

[6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate (PubChem CID 91094780) has the molecular formula C36H42FN5O7 and a molecular weight of 675.76 g/mol. Its IUPAC name is [6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
• PubChem CID: 91094780
• Molecular Formula: C36H42FN5O7
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.31
• IUPAC Name: [6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
• SMILES: COc1ccc(OC)c(N(C)C(=O)Oc2cc(-c3cccc(OC)c3OC)nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1
• InChI: InChI=1S/C36H42FN5O7/c1-41(29-22-25(44-2)14-16-31(29)45-3)36(43)49-33-23-28(26-11-9-12-32(46-4)34(26)47-5)39-35(40-33)38-24-13-15-30(27(37)21-24)48-20-10-19-42-17-7-6-8-18-42/h9,11-16,21-23H,6-8,10,17-20H2,1-5H3,(H,38,39,40)
• InChIKey: HEPWRDJEXSHKPI-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?

The IUPAC name of [6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate (CID 91094780) is [6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate.

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

The canonical SMILES for [6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate is COc1ccc(OC)c(N(C)C(=O)Oc2cc(-c3cccc(OC)c3OC)nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1.

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

The InChIKey is HEPWRDJEXSHKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O7/c1-41(29-22-25(44-2)14-16-31(29)45-3)36(43)49-33-23-28(26-11-9-12-32(46-4)34(26)47-5)39-35(40-33)38-24-13-15-30(27(37)21-24)48-20-10-19-42-17-7-6-8-18-42/h9,11-16,21-23H,6-8,10,17-20H2,1-5H3,(H,38,39,40).

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

[6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate has a molecular weight of 675.76 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,3-dimethoxyphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate is sourced from PubChem (CID 91094780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).