N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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

C97H81N23O6S2 — CID 157077570

About N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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

N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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 (PubChem CID 157077570) has the molecular formula C97H81N23O6S2 and a molecular weight of 1729.00 g/mol. Its IUPAC name is N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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.

Molecular Properties

• Compound Name: N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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
• PubChem CID: 157077570
• Molecular Formula: C97H81N23O6S2
• Molecular Weight: 1729.00 g/mol
• Exact Mass: 1727.62
• IUPAC Name: N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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
• SMILES: C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1
• InChI: InChI=1S/C36H32N8O2.C32H28N8O2S.C29H21N7O2S/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25;1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31;1-2-26(37)32-21-7-5-6-18(16-21)27(38)33-19-10-12-20(13-11-19)34-29-31-15-14-23(36-29)22(17-30)28-35-24-8-3-4-9-25(24)39-28/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41);3-17,19,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39);2-16,35H,1H2,(H,32,37)(H,33,38)(H,31,34,36)/b15-9+;11-6+,31-25-;28-22-
• InChIKey: ADDNZCWCLVGZMU-MYJGHXJBSA-N
• XLogP: 18.46
• TPSA: 383.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1729.00
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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?

The IUPAC name of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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 157077570) is N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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.

What is the SMILES notation for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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?

The canonical SMILES for N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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 is C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)n3)cc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(/C(C#N)=C4/Nc5ccccc5S4)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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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?

The InChIKey is ADDNZCWCLVGZMU-MYJGHXJBSA-N. The full InChI is InChI=1S/C36H32N8O2.C32H28N8O2S.C29H21N7O2S/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25;1-40(2)18-6-11-29(41)35-24-8-5-7-21(19-24)30(42)36-22-12-14-23(15-13-22)37-32-34-17-16-26(39-32)25(20-33)31-38-27-9-3-4-10-28(27)43-31;1-2-26(37)32-21-7-5-6-18(16-21)27(38)33-19-10-12-20(13-11-19)34-29-31-15-14-23(36-29)22(17-30)28-35-24-8-3-4-9-25(24)39-28/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41);3-17,19,38H,18H2,1-2H3,(H,35,41)(H,36,42)(H,34,37,39);2-16,35H,1H2,(H,32,37)(H,33,38)(H,31,34,36)/b15-9+;11-6+,31-25-;28-22-.

What are the key properties of N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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?

N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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 has a molecular weight of 1729.00 g/mol, XLogP of 18.46, 26 rotatable bonds, 11 hydrogen bond donors, and 25 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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[[4-[(E)-3H-1,3-benzothiazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]phenyl]-3-(prop-2-enoylamino)benzamide;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 is sourced from PubChem (CID 157077570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).