4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide

C108H96Cl2F3N25O8 — CID 158284210

IUPAC4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(C)cc(-c4cccnc4)n3)c2)cc1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(NC(=O)C(C)Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H28F3N7O2.C27H24N6O2.C26H23ClN6O2.C25H21ClN6O2/c1-19-8-10-22(17-26(19)39-29-35-14-12-24(38-29)21-6-4-13-34-18-21)36-28(42)20-9-11-25(23(16-20)30(31,32)33)37-27(41)7-5-15-40(2)3;1-4-25(34)30-21-11-8-19(9-12-21)26(35)31-22-10-7-17(2)23(15-22)32-27-29-18(3)14-24(33-27)20-6-5-13-28-16-20;1-16-5-8-21(31-25(35)18-6-9-20(10-7-18)30-24(34)17(2)27)14-23(16)33-26-29-13-11-22(32-26)19-4-3-12-28-15-19;1-16-4-7-20(30-24(34)17-5-8-19(9-6-17)29-23(33)14-26)13-22(16)32-25-28-12-10-21(31-25)18-3-2-11-27-15-18/h4-14,16-18H,15H2,1-3H3,(H,36,42)(H,37,41)(H,35,38,39);4-16H,1H2,2-3H3,(H,30,34)(H,31,35)(H,29,32,33);3-15,17H,1-2H3,(H,30,34)(H,31,35)(H,29,32,33);2-13,15H,14H2,1H3,(H,29,33)(H,30,34)(H,28,31,32)/b7-5+;;;
InChIKeyGKOQBIVVVXZVTB-OACAQMFHSA-N
MW2000.02 g/mol
LogP21.62
Rot. Bonds30

About 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide

4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 158284210) has the molecular formula C108H96Cl2F3N25O8 and a molecular weight of 2000.02 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID158284210
Molecular FormulaC108H96Cl2F3N25O8
Molecular Weight2000.02 g/mol
Exact Mass1997.72
IUPAC Name4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(C)cc(-c4cccnc4)n3)c2)cc1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(NC(=O)C(C)Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H28F3N7O2.C27H24N6O2.C26H23ClN6O2.C25H21ClN6O2/c1-19-8-10-22(17-26(19)39-29-35-14-12-24(38-29)21-6-4-13-34-18-21)36-28(42)20-9-11-25(23(16-20)30(31,32)33)37-27(41)7-5-15-40(2)3;1-4-25(34)30-21-11-8-19(9-12-21)26(35)31-22-10-7-17(2)23(15-22)32-27-29-18(3)14-24(33-27)20-6-5-13-28-16-20;1-16-5-8-21(31-25(35)18-6-9-20(10-7-18)30-24(34)17(2)27)14-23(16)33-26-29-13-11-22(32-26)19-4-3-12-28-15-19;1-16-4-7-20(30-24(34)17-5-8-19(9-6-17)29-23(33)14-26)13-22(16)32-25-28-12-10-21(31-25)18-3-2-11-27-15-18/h4-14,16-18H,15H2,1-3H3,(H,36,42)(H,37,41)(H,35,38,39);4-16H,1H2,2-3H3,(H,30,34)(H,31,35)(H,29,32,33);3-15,17H,1-2H3,(H,30,34)(H,31,35)(H,29,32,33);2-13,15H,14H2,1H3,(H,29,33)(H,30,34)(H,28,31,32)/b7-5+;;;
InChIKeyGKOQBIVVVXZVTB-OACAQMFHSA-N
XLogP21.62
TPSA438.84 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002000.02
LogP ≤ 521.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide with MolForge

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Related Compounds

Type II inhibitor, 2
CID 11518032
N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 9807952
N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 10053560
Type II inhibitor, 3
CID 53348078
4-[[2-chloroethyl(methyl)amino]diazenyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 44340703
4-(bis(2-chloroethyl)amino)-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)benzamide
CID 44425863
4-amino-N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
CID 44425867
4-(dimethylaminodiazenyl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 44425868
4-[[hydroxymethyl(methyl)amino]diazenyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 44425870
N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
CID 145964598
N-[3-[7-[[6-(4-ethylpiperazine-1-carbonyl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 145978202
4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25125573

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 158284210) is 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(C)cc(-c4cccnc4)n3)c2)cc1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(NC(=O)C(C)Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1.Cc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is GKOQBIVVVXZVTB-OACAQMFHSA-N. The full InChI is InChI=1S/C30H28F3N7O2.C27H24N6O2.C26H23ClN6O2.C25H21ClN6O2/c1-19-8-10-22(17-26(19)39-29-35-14-12-24(38-29)21-6-4-13-34-18-21)36-28(42)20-9-11-25(23(16-20)30(31,32)33)37-27(41)7-5-15-40(2)3;1-4-25(34)30-21-11-8-19(9-12-21)26(35)31-22-10-7-17(2)23(15-22)32-27-29-18(3)14-24(33-27)20-6-5-13-28-16-20;1-16-5-8-21(31-25(35)18-6-9-20(10-7-18)30-24(34)17(2)27)14-23(16)33-26-29-13-11-22(32-26)19-4-3-12-28-15-19;1-16-4-7-20(30-24(34)17-5-8-19(9-6-17)29-23(33)14-26)13-22(16)32-25-28-12-10-21(31-25)18-3-2-11-27-15-18/h4-14,16-18H,15H2,1-3H3,(H,36,42)(H,37,41)(H,35,38,39);4-16H,1H2,2-3H3,(H,30,34)(H,31,35)(H,29,32,33);3-15,17H,1-2H3,(H,30,34)(H,31,35)(H,29,32,33);2-13,15H,14H2,1H3,(H,29,33)(H,30,34)(H,28,31,32)/b7-5+;;;.
What are the key properties of 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 2000.02 g/mol, XLogP of 21.62, 30 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-(2-chloropropanoylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-methyl-6-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 158284210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).