4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide

C163H143Cl4N29O8S — CID 158133875

About 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide

4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide (PubChem CID 158133875) has the molecular formula C163H143Cl4N29O8S and a molecular weight of 2810.01 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide
• PubChem CID: 158133875
• Molecular Formula: C163H143Cl4N29O8S
• Molecular Weight: 2810.01 g/mol
• Exact Mass: 2806.01
• IUPAC Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide
• SMILES: C#CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)ccc2C)c1.C=C(CCNc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1)SCC.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1
• InChI: InChI=1S/C36H32N6O2.C34H29ClN6O2.C32H29ClN6O2.C32H30ClN5OS.C29H23ClN6O/c1-42(2)20-8-15-34(43)38-26-18-16-25(17-19-26)36(44)39-27-10-7-9-24(21-27)22-33-40-32-14-6-4-12-29(32)35(41-33)30-23-37-31-13-5-3-11-28(30)31;1-4-41(3)16-8-13-32(42)38-25-10-7-9-24(19-25)34(43)39-30-17-23(15-14-22(30)2)18-31-37-21-28(35)33(40-31)27-20-36-29-12-6-5-11-26(27)29;1-39(2)16-6-11-30(40)35-24-14-12-22(13-15-24)32(41)36-25-9-5-7-21(17-25)18-29-34-20-26(33)31(38-29)28-19-23-8-3-4-10-27(23)37-28;1-3-40-21(2)15-16-34-24-13-11-23(12-14-24)32(39)37-25-8-6-7-22(17-25)18-30-36-20-28(33)31(38-30)27-19-35-29-10-5-4-9-26(27)29;1-3-18(2)34-23-9-7-20(8-10-23)29(37)35-24-6-4-5-19(13-24)14-26-32-17-25(30)27(36-26)22-15-21-11-12-31-28(21)33-16-22/h3-19,21,23,37H,20,22H2,1-2H3,(H,38,43)(H,39,44);1,5-15,17,19-21,36H,16,18H2,2-3H3,(H,38,42)(H,39,43);3-15,17,19-20,37H,16,18H2,1-2H3,(H,35,40)(H,36,41);4-14,17,19-20,34-35H,2-3,15-16,18H2,1H3,(H,37,39);3-13,15-17,34H,1-2,14H2,(H,31,33)(H,35,37)/b15-8+;13-8+;11-6+
• InChIKey: FTCLAGADSPECTG-QQLHTVFFSA-N
• XLogP: 34.12
• TPSA: 487.32 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2810.01
LogP ≤ 5	34.12
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide?

The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide (CID 158133875) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide.

What is the SMILES notation for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide?

The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide is C#CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)ccc2C)c1.C=C(CCNc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1)SCC.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1.

What is the InChIKey of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide?

The InChIKey is FTCLAGADSPECTG-QQLHTVFFSA-N. The full InChI is InChI=1S/C36H32N6O2.C34H29ClN6O2.C32H29ClN6O2.C32H30ClN5OS.C29H23ClN6O/c1-42(2)20-8-15-34(43)38-26-18-16-25(17-19-26)36(44)39-27-10-7-9-24(21-27)22-33-40-32-14-6-4-12-29(32)35(41-33)30-23-37-31-13-5-3-11-28(30)31;1-4-41(3)16-8-13-32(42)38-25-10-7-9-24(19-25)34(43)39-30-17-23(15-14-22(30)2)18-31-37-21-28(35)33(40-31)27-20-36-29-12-6-5-11-26(27)29;1-39(2)16-6-11-30(40)35-24-14-12-22(13-15-24)32(41)36-25-9-5-7-21(17-25)18-29-34-20-26(33)31(38-29)28-19-23-8-3-4-10-27(23)37-28;1-3-40-21(2)15-16-34-24-13-11-23(12-14-24)32(39)37-25-8-6-7-22(17-25)18-30-36-20-28(33)31(38-30)27-19-35-29-10-5-4-9-26(27)29;1-3-18(2)34-23-9-7-20(8-10-23)29(37)35-24-6-4-5-19(13-24)14-26-32-17-25(30)27(36-26)22-15-21-11-12-31-28(21)33-16-22/h3-19,21,23,37H,20,22H2,1-2H3,(H,38,43)(H,39,44);1,5-15,17,19-21,36H,16,18H2,2-3H3,(H,38,42)(H,39,43);3-15,17,19-20,37H,16,18H2,1-2H3,(H,35,40)(H,36,41);4-14,17,19-20,34-35H,2-3,15-16,18H2,1H3,(H,37,39);3-13,15-17,34H,1-2,14H2,(H,31,33)(H,35,37)/b15-8+;13-8+;11-6+;;.

What are the key properties of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide?

4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide has a molecular weight of 2810.01 g/mol, XLogP of 34.12, 46 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-3-[[(E)-4-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-(3-ethylsulfanylbut-3-enylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 158133875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).