N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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

C67H55N13O4S — CID 159145344

About N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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

N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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 (PubChem CID 159145344) has the molecular formula C67H55N13O4S and a molecular weight of 1138.33 g/mol. Its IUPAC name is N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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.

Molecular Properties

• Compound Name: N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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
• PubChem CID: 159145344
• Molecular Formula: C67H55N13O4S
• Molecular Weight: 1138.33 g/mol
• Exact Mass: 1137.42
• IUPAC Name: N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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
• SMILES: C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
• InChI: InChI=1S/C37H33N7O2.C30H22N6O2S/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;1-2-23(37)17-19-6-5-7-20(16-19)28(38)33-21-10-12-22(13-11-21)34-30-32-15-14-25(36-30)24(18-31)29-35-26-8-3-4-9-27(26)39-29/h3-21,23-24H,22,25H2,1-2H3,(H,39,46)(H,38,40,41);2-16,35H,1,17H2,(H,33,38)(H,32,34,36)/b14-9+;29-24-
• InChIKey: KIPPLCXIFLUNEV-VMJMHZNOSA-N
• XLogP: 12.86
• TPSA: 224.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.33
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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?

The IUPAC name of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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 (CID 159145344) is N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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.

What is the SMILES notation for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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?

The canonical SMILES for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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 is C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.

What is the InChIKey of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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?

The InChIKey is KIPPLCXIFLUNEV-VMJMHZNOSA-N. The full InChI is InChI=1S/C37H33N7O2.C30H22N6O2S/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;1-2-23(37)17-19-6-5-7-20(16-19)28(38)33-21-10-12-22(13-11-21)34-30-32-15-14-25(36-30)24(18-31)29-35-26-8-3-4-9-27(26)39-29/h3-21,23-24H,22,25H2,1-2H3,(H,39,46)(H,38,40,41);2-16,35H,1,17H2,(H,33,38)(H,32,34,36)/b14-9+;29-24-.

What are the key properties of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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?

N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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 has a molecular weight of 1138.33 g/mol, XLogP of 12.86, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(2-oxobut-3-enyl)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 is sourced from PubChem (CID 159145344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).