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

C32H31F3N6OS — CID 59427961

IUPAC4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(C#Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c(-c2cccs2)n1
InChIInChI=1S/C32H31F3N6OS/c1-21-6-7-24(17-23(21)8-9-25-19-37-31(36-2)39-29(25)28-5-4-14-43-28)30(42)38-27-16-22(15-26(18-27)32(33,34)35)20-41-12-10-40(3)11-13-41/h4-7,14-19H,10-13,20H2,1-3H3,(H,38,42)(H,36,37,39)
InChIKeyPNNDVRSDCAUWJF-UHFFFAOYSA-N
MW604.70 g/mol
LogP5.97
Rot. Bonds6

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

4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 59427961) has the molecular formula C32H31F3N6OS and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID59427961
Molecular FormulaC32H31F3N6OS
Molecular Weight604.70 g/mol
Exact Mass604.22
IUPAC Name4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc(C#Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c(-c2cccs2)n1
InChIInChI=1S/C32H31F3N6OS/c1-21-6-7-24(17-23(21)8-9-25-19-37-31(36-2)39-29(25)28-5-4-14-43-28)30(42)38-27-16-22(15-26(18-27)32(33,34)35)20-41-12-10-40(3)11-13-41/h4-7,14-19H,10-13,20H2,1-3H3,(H,38,42)(H,36,37,39)
InChIKeyPNNDVRSDCAUWJF-UHFFFAOYSA-N
XLogP5.97
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 59427961) is 4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(C#Cc2cc(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-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PNNDVRSDCAUWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6OS/c1-21-6-7-24(17-23(21)8-9-25-19-37-31(36-2)39-29(25)28-5-4-14-43-28)30(42)38-27-16-22(15-26(18-27)32(33,34)35)20-41-12-10-40(3)11-13-41/h4-7,14-19H,10-13,20H2,1-3H3,(H,38,42)(H,36,37,39).
What are the key properties of 4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 604.70 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]ethynyl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59427961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).