N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide

C94H86F3N15O6 — CID 159800070

IUPACN-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
SMILESC.C=CC(=O)Cc1ccc2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2c1.C=CC(=O)N1CCc2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2C1.Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C32H26N4O2.C31H29F3N6O2.C30H27N5O2.CH4/c1-3-29(37)16-22-7-9-24-18-28(11-10-23(24)15-22)35-32(38)25-8-6-21(2)27(17-25)19-31-34-14-12-30(36-31)26-5-4-13-33-20-26;1-20-8-9-21(16-23(20)17-28-36-14-12-26(38-28)22-6-4-13-35-19-22)30(42)37-24-10-11-27(25(18-24)31(32,33)34)39-29(41)7-5-15-40(2)3;1-3-29(36)35-14-11-21-16-26(9-8-24(21)19-35)33-30(37)22-7-6-20(2)25(15-22)17-28-32-13-10-27(34-28)23-5-4-12-31-18-23;/h3-15,17-18,20H,1,16,19H2,2H3,(H,35,38);4-14,16,18-19H,15,17H2,1-3H3,(H,37,42)(H,39,41);3-10,12-13,15-16,18H,1,11,14,17,19H2,2H3,(H,33,37);1H4/b;7-5+;;
InChIKeyNJRCCGJDRZHZHR-XITNYKJJSA-N
MW1578.81 g/mol
LogP17.30
Rot. Bonds23

About N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide

N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide (PubChem CID 159800070) has the molecular formula C94H86F3N15O6 and a molecular weight of 1578.81 g/mol. Its IUPAC name is N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
PubChem CID159800070
Molecular FormulaC94H86F3N15O6
Molecular Weight1578.81 g/mol
Exact Mass1577.68
IUPAC NameN-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
SMILESC.C=CC(=O)Cc1ccc2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2c1.C=CC(=O)N1CCc2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2C1.Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C32H26N4O2.C31H29F3N6O2.C30H27N5O2.CH4/c1-3-29(37)16-22-7-9-24-18-28(11-10-23(24)15-22)35-32(38)25-8-6-21(2)27(17-25)19-31-34-14-12-30(36-31)26-5-4-13-33-20-26;1-20-8-9-21(16-23(20)17-28-36-14-12-26(38-28)22-6-4-13-35-19-22)30(42)37-24-10-11-27(25(18-24)31(32,33)34)39-29(41)7-5-15-40(2)3;1-3-29(36)35-14-11-21-16-26(9-8-24(21)19-35)33-30(37)22-7-6-20(2)25(15-22)17-28-32-13-10-27(34-28)23-5-4-12-31-18-23;/h3-15,17-18,20H,1,16,19H2,2H3,(H,35,38);4-14,16,18-19H,15,17H2,1-3H3,(H,37,42)(H,39,41);3-10,12-13,15-16,18H,1,11,14,17,19H2,2H3,(H,33,37);1H4/b;7-5+;;
InChIKeyNJRCCGJDRZHZHR-XITNYKJJSA-N
XLogP17.30
TPSA273.03 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.81
LogP ≤ 517.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide with MolForge

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
N-[3-[7-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 137348835
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
N-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 16086091
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110
5-(2-aminoquinazolin-6-yl)-2-fluoro-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086111
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(3-morpholinopropylamino)quinazolin-6-yl)benzamide
CID 16086116
3-(2-anilinoquinazolin-6-yl)-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086142

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The IUPAC name of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide (CID 159800070) is N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide is C.C=CC(=O)Cc1ccc2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2c1.C=CC(=O)N1CCc2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)ccc2C1.Cc1ccc(C(=O)Nc2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
The InChIKey is NJRCCGJDRZHZHR-XITNYKJJSA-N. The full InChI is InChI=1S/C32H26N4O2.C31H29F3N6O2.C30H27N5O2.CH4/c1-3-29(37)16-22-7-9-24-18-28(11-10-23(24)15-22)35-32(38)25-8-6-21(2)27(17-25)19-31-34-14-12-30(36-31)26-5-4-13-33-20-26;1-20-8-9-21(16-23(20)17-28-36-14-12-26(38-28)22-6-4-13-35-19-22)30(42)37-24-10-11-27(25(18-24)31(32,33)34)39-29(41)7-5-15-40(2)3;1-3-29(36)35-14-11-21-16-26(9-8-24(21)19-35)33-30(37)22-7-6-20(2)25(15-22)17-28-32-13-10-27(34-28)23-5-4-12-31-18-23;/h3-15,17-18,20H,1,16,19H2,2H3,(H,35,38);4-14,16,18-19H,15,17H2,1-3H3,(H,37,42)(H,39,41);3-10,12-13,15-16,18H,1,11,14,17,19H2,2H3,(H,33,37);1H4/b;7-5+;;.
What are the key properties of N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide?
N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide has a molecular weight of 1578.81 g/mol, XLogP of 17.30, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methane;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 159800070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).