3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C96H91N19O6 — CID 159623298

IUPAC3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1.Cc1cc(NC(=O)c2cccc(CC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C37H33N7O2.C30H30N6O2.C29H28N6O2/c1-43(2)22-9-14-31(45)25-26-10-8-13-28(24-26)36(46)39-29-16-18-30(19-17-29)40-37-38-21-20-32(41-37)34-33-15-6-7-23-44(33)42-35(34)27-11-4-3-5-12-27;1-21-17-25(11-12-27(21)34-30-32-15-13-28(35-30)24-9-5-14-31-20-24)33-29(38)23-8-4-7-22(18-23)19-26(37)10-6-16-36(2)3;1-35(2)17-5-9-26(36)19-21-6-3-7-22(18-21)28(37)32-24-10-12-25(13-11-24)33-29-31-16-14-27(34-29)23-8-4-15-30-20-23/h3-21,23-24H,22,25H2,1-2H3,(H,39,46)(H,38,40,41);4-15,17-18,20H,16,19H2,1-3H3,(H,33,38)(H,32,34,35);3-16,18,20H,17,19H2,1-2H3,(H,32,37)(H,31,33,34)/b14-9+;10-6+;9-5+
InChIKeyMODZUYWBHQMIOK-KDNMTEIBSA-N
MW1606.91 g/mol
LogP16.52
Rot. Bonds31

About 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 159623298) has the molecular formula C96H91N19O6 and a molecular weight of 1606.91 g/mol. Its IUPAC name is 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID159623298
Molecular FormulaC96H91N19O6
Molecular Weight1606.91 g/mol
Exact Mass1605.74
IUPAC Name3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1.Cc1cc(NC(=O)c2cccc(CC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C37H33N7O2.C30H30N6O2.C29H28N6O2/c1-43(2)22-9-14-31(45)25-26-10-8-13-28(24-26)36(46)39-29-16-18-30(19-17-29)40-37-38-21-20-32(41-37)34-33-15-6-7-23-44(33)42-35(34)27-11-4-3-5-12-27;1-21-17-25(11-12-27(21)34-30-32-15-13-28(35-30)24-9-5-14-31-20-24)33-29(38)23-8-4-7-22(18-23)19-26(37)10-6-16-36(2)3;1-35(2)17-5-9-26(36)19-21-6-3-7-22(18-21)28(37)32-24-10-12-25(13-11-24)33-29-31-16-14-27(34-29)23-8-4-15-30-20-23/h3-21,23-24H,22,25H2,1-2H3,(H,39,46)(H,38,40,41);4-15,17-18,20H,16,19H2,1-3H3,(H,33,38)(H,32,34,35);3-16,18,20H,17,19H2,1-2H3,(H,32,37)(H,31,33,34)/b14-9+;10-6+;9-5+
InChIKeyMODZUYWBHQMIOK-KDNMTEIBSA-N
XLogP16.52
TPSA304.74 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.91
LogP ≤ 516.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide with MolForge

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Related Compounds

6-(6-(4-(2-(2-(Adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide
CID 139211327
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 57340689
1-Methyl-8-{[4-(4-methylpiperazin-1-YL)phenyl]amino}-N-[(2-methylpyridin-4-YL)methyl]-4,5-dihydro-1H-pyrazolo[4,3-H]quinazoline-3-carboxamide
CID 46829290
N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44528945
2,6-difluoro-N-[3-[3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44528946
2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529245
N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide
CID 44529250
2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529277
2,5-difluoro-N-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529283
N-(3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880140
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 168281629
N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
CID 44527603

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 159623298) is 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1.Cc1cc(NC(=O)c2cccc(CC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is MODZUYWBHQMIOK-KDNMTEIBSA-N. The full InChI is InChI=1S/C37H33N7O2.C30H30N6O2.C29H28N6O2/c1-43(2)22-9-14-31(45)25-26-10-8-13-28(24-26)36(46)39-29-16-18-30(19-17-29)40-37-38-21-20-32(41-37)34-33-15-6-7-23-44(33)42-35(34)27-11-4-3-5-12-27;1-21-17-25(11-12-27(21)34-30-32-15-13-28(35-30)24-9-5-14-31-20-24)33-29(38)23-8-4-7-22(18-23)19-26(37)10-6-16-36(2)3;1-35(2)17-5-9-26(36)19-21-6-3-7-22(18-21)28(37)32-24-10-12-25(13-11-24)33-29-31-16-14-27(34-29)23-8-4-15-30-20-23/h3-21,23-24H,22,25H2,1-2H3,(H,39,46)(H,38,40,41);4-15,17-18,20H,16,19H2,1-3H3,(H,33,38)(H,32,34,35);3-16,18,20H,17,19H2,1-2H3,(H,32,37)(H,31,33,34)/b14-9+;10-6+;9-5+.
What are the key properties of 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 1606.91 g/mol, XLogP of 16.52, 31 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 159623298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).