4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide

C129H118Cl3N23O7 — CID 162158952

About 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide

4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide (PubChem CID 162158952) has the molecular formula C129H118Cl3N23O7 and a molecular weight of 2208.88 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
• PubChem CID: 162158952
• Molecular Formula: C129H118Cl3N23O7
• Molecular Weight: 2208.88 g/mol
• Exact Mass: 2205.87
• IUPAC Name: 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
• SMILES: C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CCc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Cc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C34H34N6O2.C33H31ClN6O2.C32H29ClN6O2.C30H24ClN5O/c1-4-24-21-36-31(39-33(24)29-22-35-30-12-6-5-11-28(29)30)20-23-9-7-10-27(19-23)38-34(42)25-14-16-26(17-15-25)37-32(41)13-8-18-40(2)3;1-21-10-13-25(38-33(42)22-11-14-24(15-12-22)37-31(41)9-6-16-40(2)3)17-23(21)18-30-36-20-28(34)32(39-30)27-19-35-29-8-5-4-7-26(27)29;1-39(2)16-6-11-30(40)36-23-14-12-22(13-15-23)32(41)37-24-8-5-7-21(17-24)18-29-35-20-27(33)31(38-29)26-19-34-28-10-4-3-9-25(26)28;1-3-19(2)34-22-13-11-21(12-14-22)30(37)35-23-8-6-7-20(15-23)16-28-33-18-26(31)29(36-28)25-17-32-27-10-5-4-9-24(25)27/h5-17,19,21-22,35H,4,18,20H2,1-3H3,(H,37,41)(H,38,42);4-15,17,19-20,35H,16,18H2,1-3H3,(H,37,41)(H,38,42);3-15,17,19-20,34H,16,18H2,1-2H3,(H,36,40)(H,37,41);3-15,17-18,32,34H,1-2,16H2,(H,35,37)/b13-8+;9-6+;11-6+
• InChIKey: ZMFBZTGFFLSTJK-HMOYKMFHSA-N
• XLogP: 25.98
• TPSA: 391.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2208.88
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide?

The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide (CID 162158952) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide.

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

The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CCc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Cc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

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

The InChIKey is ZMFBZTGFFLSTJK-HMOYKMFHSA-N. The full InChI is InChI=1S/C34H34N6O2.C33H31ClN6O2.C32H29ClN6O2.C30H24ClN5O/c1-4-24-21-36-31(39-33(24)29-22-35-30-12-6-5-11-28(29)30)20-23-9-7-10-27(19-23)38-34(42)25-14-16-26(17-15-25)37-32(41)13-8-18-40(2)3;1-21-10-13-25(38-33(42)22-11-14-24(15-12-22)37-31(41)9-6-16-40(2)3)17-23(21)18-30-36-20-28(34)32(39-30)27-19-35-29-8-5-4-7-26(27)29;1-39(2)16-6-11-30(40)36-23-14-12-22(13-15-23)32(41)37-24-8-5-7-21(17-24)18-29-35-20-27(33)31(38-29)26-19-34-28-10-4-3-9-25(26)28;1-3-19(2)34-22-13-11-21(12-14-22)30(37)35-23-8-6-7-20(15-23)16-28-33-18-26(31)29(36-28)25-17-32-27-10-5-4-9-24(25)27/h5-17,19,21-22,35H,4,18,20H2,1-3H3,(H,37,41)(H,38,42);4-15,17,19-20,35H,16,18H2,1-3H3,(H,37,41)(H,38,42);3-15,17,19-20,34H,16,18H2,1-2H3,(H,36,40)(H,37,41);3-15,17-18,32,34H,1-2,16H2,(H,35,37)/b13-8+;9-6+;11-6+;.

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

4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide has a molecular weight of 2208.88 g/mol, XLogP of 25.98, 36 rotatable bonds, 12 hydrogen bond donors, and 19 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-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 162158952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).