[1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate

C35H49FN6O4 — CID 90758118

About [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate

[1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate (PubChem CID 90758118) has the molecular formula C35H49FN6O4 and a molecular weight of 636.81 g/mol. Its IUPAC name is [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate
• PubChem CID: 90758118
• Molecular Formula: C35H49FN6O4
• Molecular Weight: 636.81 g/mol
• Exact Mass: 636.38
• IUPAC Name: [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate
• SMILES: CCCN(C(=O)OC(c1cccc(OC)c1C)C(C)C)c1ccnc(Nc2ccc(OCCN3CCN(C(C)C)CC3)c(F)c2)n1
• InChI: InChI=1S/C35H49FN6O4/c1-8-16-42(35(43)46-33(24(2)3)28-10-9-11-30(44-7)26(28)6)32-14-15-37-34(39-32)38-27-12-13-31(29(36)23-27)45-22-21-40-17-19-41(20-18-40)25(4)5/h9-15,23-25,33H,8,16-22H2,1-7H3,(H,37,38,39)
• InChIKey: USEVABWVGDCUBF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.81
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate?

The IUPAC name of [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate (CID 90758118) is [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate.

What is the SMILES notation for [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate?

The canonical SMILES for [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate is CCCN(C(=O)OC(c1cccc(OC)c1C)C(C)C)c1ccnc(Nc2ccc(OCCN3CCN(C(C)C)CC3)c(F)c2)n1.

What is the InChIKey of [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate?

The InChIKey is USEVABWVGDCUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN6O4/c1-8-16-42(35(43)46-33(24(2)3)28-10-9-11-30(44-7)26(28)6)32-14-15-37-34(39-32)38-27-12-13-31(29(36)23-27)45-22-21-40-17-19-41(20-18-40)25(4)5/h9-15,23-25,33H,8,16-22H2,1-7H3,(H,37,38,39).

What are the key properties of [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate?

[1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate has a molecular weight of 636.81 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-methoxy-2-methylphenyl)-2-methylpropyl] N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-propylcarbamate is sourced from PubChem (CID 90758118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).