4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C30H31F3N6OS — CID 70860627

IUPAC4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c(-c2cccs2)n1
InChIInChI=1S/C30H31F3N6OS/c1-19-6-7-21(15-24(19)25-17-35-29(34-2)37-27(25)26-5-4-12-41-26)28(40)36-23-14-20(13-22(16-23)30(31,32)33)18-39-10-8-38(3)9-11-39/h4-7,12-17H,8-11,18H2,1-3H3,(H,36,40)(H,34,35,37)
InChIKeyXTOYQAZIEXAYHH-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.24
Rot. Bonds7

About 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 70860627) has the molecular formula C30H31F3N6OS and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID70860627
Molecular FormulaC30H31F3N6OS
Molecular Weight580.68 g/mol
Exact Mass580.22
IUPAC Name4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(-c2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c(-c2cccs2)n1
InChIInChI=1S/C30H31F3N6OS/c1-19-6-7-21(15-24(19)25-17-35-29(34-2)37-27(25)26-5-4-12-41-26)28(40)36-23-14-20(13-22(16-23)30(31,32)33)18-39-10-8-38(3)9-11-39/h4-7,12-17H,8-11,18H2,1-3H3,(H,36,40)(H,34,35,37)
InChIKeyXTOYQAZIEXAYHH-UHFFFAOYSA-N
XLogP6.24
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 70860627) is 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(-c2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c(-c2cccs2)n1.
What is the InChIKey of 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XTOYQAZIEXAYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6OS/c1-19-6-7-21(15-24(19)25-17-35-29(34-2)37-27(25)26-5-4-12-41-26)28(40)36-23-14-20(13-22(16-23)30(31,32)33)18-39-10-8-38(3)9-11-39/h4-7,12-17H,8-11,18H2,1-3H3,(H,36,40)(H,34,35,37).
What are the key properties of 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 580.68 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70860627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).