(2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

C38H44F2N6O5 — CID 91351642

About (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 91351642) has the molecular formula C38H44F2N6O5 and a molecular weight of 702.80 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 91351642
• Molecular Formula: C38H44F2N6O5
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.33
• IUPAC Name: (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1cc(C)c(OC(=O)N(Cc2cc(F)cc3c2OCOC3)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1
• InChI: InChI=1S/C38H44F2N6O5/c1-24(2)45-12-10-44(11-13-45)14-15-49-33-7-6-31(20-32(33)40)42-37-41-9-8-34(43-37)46(38(47)51-35-26(4)16-25(3)17-27(35)5)21-28-18-30(39)19-29-22-48-23-50-36(28)29/h6-9,16-20,24H,10-15,21-23H2,1-5H3,(H,41,42,43)
• InChIKey: DXCDERAHSCJUPK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (CID 91351642) is (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2cc(F)cc3c2OCOC3)c2ccnc(Nc3ccc(OCCN4CCN(C(C)C)CC4)c(F)c3)n2)c(C)c1.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is DXCDERAHSCJUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N6O5/c1-24(2)45-12-10-44(11-13-45)14-15-49-33-7-6-31(20-32(33)40)42-37-41-9-8-34(43-37)46(38(47)51-35-26(4)16-25(3)17-27(35)5)21-28-18-30(39)19-29-22-48-23-50-36(28)29/h6-9,16-20,24H,10-15,21-23H2,1-5H3,(H,41,42,43).

What are the key properties of (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate?

(2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 702.80 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylphenyl) N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-N-[2-[3-fluoro-4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 91351642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).