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

C37H44FN5O5 — CID 91472261

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

[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate (PubChem CID 91472261) has the molecular formula C37H44FN5O5 and a molecular weight of 657.79 g/mol. Its IUPAC name is [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate
• PubChem CID: 91472261
• Molecular Formula: C37H44FN5O5
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.33
• IUPAC Name: [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate
• SMILES: COc1cccc(N(C)C(=O)Oc2cc(-c3ccc(C)c(C)c3C)nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1OC
• InChI: InChI=1S/C37H44FN5O5/c1-24-14-16-28(26(3)25(24)2)30-23-34(48-37(44)42(4)31-12-10-13-33(45-5)35(31)46-6)41-36(40-30)39-27-15-17-32(29(38)22-27)47-21-11-20-43-18-8-7-9-19-43/h10,12-17,22-23H,7-9,11,18-21H2,1-6H3,(H,39,40,41)
• InChIKey: ATTYHPBGTJQBST-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate (CID 91472261) is [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate.

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

The canonical SMILES for [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate is COc1cccc(N(C)C(=O)Oc2cc(-c3ccc(C)c(C)c3C)nc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c1OC.

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

The InChIKey is ATTYHPBGTJQBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN5O5/c1-24-14-16-28(26(3)25(24)2)30-23-34(48-37(44)42(4)31-12-10-13-33(45-5)35(31)46-6)41-36(40-30)39-27-15-17-32(29(38)22-27)47-21-11-20-43-18-8-7-9-19-43/h10,12-17,22-23H,7-9,11,18-21H2,1-6H3,(H,39,40,41).

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

[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate has a molecular weight of 657.79 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,3-dimethoxyphenyl)-N-methylcarbamate is sourced from PubChem (CID 91472261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).