[6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate

C33H34F3N5O5 — CID 91075518

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

[6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate (PubChem CID 91075518) has the molecular formula C33H34F3N5O5 and a molecular weight of 637.66 g/mol. Its IUPAC name is [6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
• PubChem CID: 91075518
• Molecular Formula: C33H34F3N5O5
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.25
• IUPAC Name: [6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
• SMILES: COc1ccc(OC)c(N(C)C(=O)Oc2cc(-c3cccc(F)c3F)nc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c1
• InChI: InChI=1S/C33H34F3N5O5/c1-40-14-6-7-20(18-40)19-45-28-12-10-21(15-25(28)35)37-32-38-26(23-8-5-9-24(34)31(23)36)17-30(39-32)46-33(42)41(2)27-16-22(43-3)11-13-29(27)44-4/h5,8-13,15-17,20H,6-7,14,18-19H2,1-4H3,(H,37,38,39)
• InChIKey: VDLZKVGDNOFVKT-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate?

The IUPAC name of [6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate (CID 91075518) is [6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate.

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

The canonical SMILES for [6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate is COc1ccc(OC)c(N(C)C(=O)Oc2cc(-c3cccc(F)c3F)nc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c1.

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

The InChIKey is VDLZKVGDNOFVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O5/c1-40-14-6-7-20(18-40)19-45-28-12-10-21(15-25(28)35)37-32-38-26(23-8-5-9-24(34)31(23)36)17-30(39-32)46-33(42)41(2)27-16-22(43-3)11-13-29(27)44-4/h5,8-13,15-17,20H,6-7,14,18-19H2,1-4H3,(H,37,38,39).

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

[6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate has a molecular weight of 637.66 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,3-difluorophenyl)-2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate is sourced from PubChem (CID 91075518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).