[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C35H40FN5O6 — CID 69066685

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

[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 69066685) has the molecular formula C35H40FN5O6 and a molecular weight of 645.73 g/mol. Its IUPAC name is [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69066685
• Molecular Formula: C35H40FN5O6
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.30
• IUPAC Name: [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• SMILES: COCc1ccccc1OC(=O)N(c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1)c1ccc(OC)cc1OC
• InChI: InChI=1S/C35H40FN5O6/c1-43-24-25-10-5-6-11-30(25)47-35(42)41(29-14-13-27(44-2)23-32(29)45-3)33-16-17-37-34(39-33)38-26-12-15-31(28(36)22-26)46-21-9-20-40-18-7-4-8-19-40/h5-6,10-17,22-23H,4,7-9,18-21,24H2,1-3H3,(H,37,38,39)
• InChIKey: DVBGPOOALBIOFR-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
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 [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 69066685) is [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is COCc1ccccc1OC(=O)N(c1ccnc(Nc2ccc(OCCCN3CCCCC3)c(F)c2)n1)c1ccc(OC)cc1OC.

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

The InChIKey is DVBGPOOALBIOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O6/c1-43-24-25-10-5-6-11-30(25)47-35(42)41(29-14-13-27(44-2)23-32(29)45-3)33-16-17-37-34(39-33)38-26-12-15-31(28(36)22-26)46-21-9-20-40-18-7-4-8-19-40/h5-6,10-17,22-23H,4,7-9,18-21,24H2,1-3H3,(H,37,38,39).

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

[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 645.73 g/mol, XLogP of 7.11, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69066685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).