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-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide

C58H51F6N9O3S — CID 87801857

IUPAC4-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-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
SMILESCNc1ncc(C#Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c(-c2cccs2)n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2=O)cc1C#Cc1cccnc1
InChIInChI=1S/C32H31F3N6OS.C26H20F3N3O2/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;1-17-6-8-20(14-19(17)9-7-18-4-2-12-30-16-18)25(34)31-22-15-21(26(27,28)29)10-11-23(22)32-13-3-5-24(32)33/h4-7,14-19H,10-13,20H2,1-3H3,(H,38,42)(H,36,37,39);2,4,6,8,10-12,14-16H,3,5,13H2,1H3,(H,31,34)
InChIKeyNOMQZTYYWQTSJL-UHFFFAOYSA-N
MW1068.16 g/mol
LogP11.16
Rot. Bonds9

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-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide (PubChem CID 87801857) has the molecular formula C58H51F6N9O3S and a molecular weight of 1068.16 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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
PubChem CID87801857
Molecular FormulaC58H51F6N9O3S
Molecular Weight1068.16 g/mol
Exact Mass1067.37
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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide
SMILESCNc1ncc(C#Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c(-c2cccs2)n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2=O)cc1C#Cc1cccnc1
InChIInChI=1S/C32H31F3N6OS.C26H20F3N3O2/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;1-17-6-8-20(14-19(17)9-7-18-4-2-12-30-16-18)25(34)31-22-15-21(26(27,28)29)10-11-23(22)32-13-3-5-24(32)33/h4-7,14-19H,10-13,20H2,1-3H3,(H,38,42)(H,36,37,39);2,4,6,8,10-12,14-16H,3,5,13H2,1H3,(H,31,34)
InChIKeyNOMQZTYYWQTSJL-UHFFFAOYSA-N
XLogP11.16
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.16
LogP ≤ 511.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide with MolForge

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Related Compounds

3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 53346173
N-[3-[2-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 53346175
4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 58829612
5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 58829730
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
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 59427964
5-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 69465734
4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 69466844
4-methyl-3-[2-(methylamino)-4-thiophen-2-ylpyrimidin-5-yl]-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 70860627
3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 75201424
5-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 75201425
2-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 75201426

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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide (CID 87801857) 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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide is CNc1ncc(C#Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)c(-c2cccs2)n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2=O)cc1C#Cc1cccnc1.
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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide?
The InChIKey is NOMQZTYYWQTSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6OS.C26H20F3N3O2/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;1-17-6-8-20(14-19(17)9-7-18-4-2-12-30-16-18)25(34)31-22-15-21(26(27,28)29)10-11-23(22)32-13-3-5-24(32)33/h4-7,14-19H,10-13,20H2,1-3H3,(H,38,42)(H,36,37,39);2,4,6,8,10-12,14-16H,3,5,13H2,1H3,(H,31,34).
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-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide has a molecular weight of 1068.16 g/mol, XLogP of 11.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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;4-methyl-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethynyl)benzamide is sourced from PubChem (CID 87801857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).