(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

C34H39FN6O5 — CID 11843011

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 11843011) has the molecular formula C34H39FN6O5 and a molecular weight of 630.72 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 11843011
• Molecular Formula: C34H39FN6O5
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.30
• IUPAC Name: (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
• InChI: InChI=1S/C34H39FN6O5/c1-23-7-6-8-24(2)32(23)46-34(42)41(28-11-10-26(43-4)22-30(28)44-5)31-13-14-36-33(38-31)37-25-9-12-29(27(35)21-25)45-20-19-40-17-15-39(3)16-18-40/h6-14,21-22H,15-20H2,1-5H3,(H,36,37,38)
• InChIKey: CVTIVBFOLJQENW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (CID 11843011) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1.

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

The InChIKey is CVTIVBFOLJQENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O5/c1-23-7-6-8-24(2)32(23)46-34(42)41(28-11-10-26(43-4)22-30(28)44-5)31-13-14-36-33(38-31)37-25-9-12-29(27(35)21-25)45-20-19-40-17-15-39(3)16-18-40/h6-14,21-22H,15-20H2,1-5H3,(H,36,37,38).

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 630.72 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11843011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).