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

C35H40FN5O5 — CID 91075162

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

[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate (PubChem CID 91075162) has the molecular formula C35H40FN5O5 and a molecular weight of 629.73 g/mol. Its IUPAC name is [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
• PubChem CID: 91075162
• Molecular Formula: C35H40FN5O5
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.30
• IUPAC Name: [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
• SMILES: COc1ccc(OC)c(N(C(=O)Oc2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c2c(C)cccc2C)c1
• InChI: InChI=1S/C35H40FN5O5/c1-24-10-8-11-25(2)33(24)41(29-23-27(43-3)13-15-31(29)44-4)35(42)46-32-16-17-37-34(39-32)38-26-12-14-30(28(36)22-26)45-21-9-20-40-18-6-5-7-19-40/h8,10-17,22-23H,5-7,9,18-21H2,1-4H3,(H,37,38,39)
• InChIKey: HUDSVDNRQJNIPS-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	7.59
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]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

The IUPAC name of [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate (CID 91075162) is [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate.

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

The canonical SMILES for [2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate is COc1ccc(OC)c(N(C(=O)Oc2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c2c(C)cccc2C)c1.

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

The InChIKey is HUDSVDNRQJNIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O5/c1-24-10-8-11-25(2)33(24)41(29-23-27(43-3)13-15-31(29)44-4)35(42)46-32-16-17-37-34(39-32)38-26-12-14-30(28(36)22-26)45-21-9-20-40-18-6-5-7-19-40/h8,10-17,22-23H,5-7,9,18-21H2,1-4H3,(H,37,38,39).

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

[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 629.73 g/mol, XLogP of 7.59, 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]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 91075162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).