2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

C35H49FN6O5 — CID 69070141

About 2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69070141) has the molecular formula C35H49FN6O5 and a molecular weight of 652.81 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69070141
• Molecular Formula: C35H49FN6O5
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.37
• IUPAC Name: 2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)OC(C(C)C)C(C)C)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(OC)c1
• InChI: InChI=1S/C35H49FN6O5/c1-23(2)33(24(3)4)47-35(43)42(29-11-10-27(44-7)22-31(29)45-8)32-13-14-37-34(39-32)38-26-9-12-30(28(36)21-26)46-20-19-40-15-17-41(18-16-40)25(5)6/h9-14,21-25,33H,15-20H2,1-8H3,(H,37,38,39)
• InChIKey: ZBHSZPBEQABHOO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 101.52 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	652.81
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (CID 69070141) is 2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

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

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

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

The InChIKey is ZBHSZPBEQABHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN6O5/c1-23(2)33(24(3)4)47-35(43)42(29-11-10-27(44-7)22-31(29)45-8)32-13-14-37-34(39-32)38-26-9-12-30(28(36)21-26)46-20-19-40-15-17-41(18-16-40)25(5)6/h9-14,21-25,33H,15-20H2,1-8H3,(H,37,38,39).

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

2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 652.81 g/mol, XLogP of 6.74, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethylpentan-3-yl N-(2,4-dimethoxyphenyl)-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69070141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).