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

C34H38FN5O6 — CID 69066666

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

[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69066666) has the molecular formula C34H38FN5O6 and a molecular weight of 631.71 g/mol. Its IUPAC name is [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69066666
• Molecular Formula: C34H38FN5O6
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.28
• IUPAC Name: [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COCc1ccccc1OC(=O)N(c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1)c1ccc(OC)cc1OC
• InChI: InChI=1S/C34H38FN5O6/c1-39-17-7-8-23(20-39)21-45-30-14-11-25(18-27(30)35)37-33-36-16-15-32(38-33)40(28-13-12-26(43-3)19-31(28)44-4)34(41)46-29-10-6-5-9-24(29)22-42-2/h5-6,9-16,18-19,23H,7-8,17,20-22H2,1-4H3,(H,36,37,38)
• InChIKey: CTLNZRAHDLOHET-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate (CID 69066666) is [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for [2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is COCc1ccccc1OC(=O)N(c1ccnc(Nc2ccc(OCC3CCCN(C)C3)c(F)c2)n1)c1ccc(OC)cc1OC.

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

The InChIKey is CTLNZRAHDLOHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O6/c1-39-17-7-8-23(20-39)21-45-30-14-11-25(18-27(30)35)37-33-36-16-15-32(38-33)40(28-13-12-26(43-3)19-31(28)44-4)34(41)46-29-10-6-5-9-24(29)22-42-2/h5-6,9-16,18-19,23H,7-8,17,20-22H2,1-4H3,(H,36,37,38).

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

[2-(methoxymethyl)phenyl] N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 631.71 g/mol, XLogP of 6.58, 12 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-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69066666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).