methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate

C28H27F3N6O4S — CID 24763375

About methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate

methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate (PubChem CID 24763375) has the molecular formula C28H27F3N6O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate
• PubChem CID: 24763375
• Molecular Formula: C28H27F3N6O4S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.18
• IUPAC Name: methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate
• SMILES: COC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)csc3c2)n1
• InChI: InChI=1S/C28H27F3N6O4S/c1-36-9-11-37(12-10-36)15-17-3-4-18(13-22(17)28(29,30)31)33-25(38)21-16-42-23-14-19(5-6-20(21)23)41-24-7-8-32-26(34-24)35-27(39)40-2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,33,38)(H,32,34,35,39)
• InChIKey: YJMZMRLYZWBFII-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate?

The IUPAC name of methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate (CID 24763375) is methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate.

What is the SMILES notation for methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate?

The canonical SMILES for methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate is COC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)csc3c2)n1.

What is the InChIKey of methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate?

The InChIKey is YJMZMRLYZWBFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4S/c1-36-9-11-37(12-10-36)15-17-3-4-18(13-22(17)28(29,30)31)33-25(38)21-16-42-23-14-19(5-6-20(21)23)41-24-7-8-32-26(34-24)35-27(39)40-2/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,33,38)(H,32,34,35,39).

What are the key properties of methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate?

methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate has a molecular weight of 600.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 24763375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).