8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one

C106H124Cl6N18O15 — CID 160552541

About 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one

8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160552541) has the molecular formula C106H124Cl6N18O15 and a molecular weight of 2102.99 g/mol. Its IUPAC name is 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160552541
• Molecular Formula: C106H124Cl6N18O15
• Molecular Weight: 2102.99 g/mol
• Exact Mass: 2098.76
• IUPAC Name: 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)CC1CCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCN3CCN(C(=O)C#CC)CC3)c2n1.C=CC(=O)CC1CCCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CC3CCN(C(=O)/C=C/CN(C)C)CC3)c2n1.C=CC(=O)CC1CCCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CC3CN(C(=O)C#CC)CCN3C)c2n1
• InChI: InChI=1S/C37H46Cl2N6O5.C35H40Cl2N6O5.C34H38Cl2N6O5/c1-6-26(46)18-24-10-7-8-11-28(24)41-37-40-21-25-19-27(32-33(38)29(49-4)20-30(50-5)34(32)39)36(48)45(35(25)42-37)22-23-13-16-44(17-14-23)31(47)12-9-15-43(2)3;1-6-10-29(45)42-14-13-41(3)23(19-42)20-43-33-22(16-25(34(43)46)30-31(36)27(47-4)17-28(48-5)32(30)37)18-38-35(40-33)39-26-12-9-8-11-21(26)15-24(44)7-2;1-5-8-28(44)41-14-11-40(12-15-41)13-16-42-32-22(20-37-34(39-32)38-25-10-7-9-21(25)17-23(43)6-2)18-24(33(42)45)29-30(35)26(46-3)19-27(47-4)31(29)36/h6,9,12,19-21,23-24,28H,1,7-8,10-11,13-18,22H2,2-5H3,(H,40,41,42);7,16-18,21,23,26H,2,8-9,11-15,19-20H2,1,3-5H3,(H,38,39,40);6,18-21,25H,2,7,9-17H2,1,3-4H3,(H,37,38,39)/b12-9+
• InChIKey: QYGLPDQUTANCOT-ANOGCNOSSA-N
• XLogP: 15.99
• TPSA: 356.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2102.99
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 160552541) is 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)CC1CCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCN3CCN(C(=O)C#CC)CC3)c2n1.C=CC(=O)CC1CCCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CC3CCN(C(=O)/C=C/CN(C)C)CC3)c2n1.C=CC(=O)CC1CCCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CC3CN(C(=O)C#CC)CCN3C)c2n1.

What is the InChIKey of 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QYGLPDQUTANCOT-ANOGCNOSSA-N. The full InChI is InChI=1S/C37H46Cl2N6O5.C35H40Cl2N6O5.C34H38Cl2N6O5/c1-6-26(46)18-24-10-7-8-11-28(24)41-37-40-21-25-19-27(32-33(38)29(49-4)20-30(50-5)34(32)39)36(48)45(35(25)42-37)22-23-13-16-44(17-14-23)31(47)12-9-15-43(2)3;1-6-10-29(45)42-14-13-41(3)23(19-42)20-43-33-22(16-25(34(43)46)30-31(36)27(47-4)17-28(48-5)32(30)37)18-38-35(40-33)39-26-12-9-8-11-21(26)15-24(44)7-2;1-5-8-28(44)41-14-11-40(12-15-41)13-16-42-32-22(20-37-34(39-32)38-25-10-7-9-21(25)17-23(43)6-2)18-24(33(42)45)29-30(35)26(46-3)19-27(47-4)31(29)36/h6,9,12,19-21,23-24,28H,1,7-8,10-11,13-18,22H2,2-5H3,(H,40,41,42);7,16-18,21,23,26H,2,8-9,11-15,19-20H2,1,3-5H3,(H,38,39,40);6,18-21,25H,2,7,9-17H2,1,3-4H3,(H,37,38,39)/b12-9+;;.

What are the key properties of 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one?

8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2102.99 g/mol, XLogP of 15.99, 34 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-but-2-ynoyl-1-methylpiperazin-2-yl)methyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(4-but-2-ynoylpiperazin-1-yl)ethyl]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[[2-(2-oxobut-3-enyl)cyclopentyl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-2-[[2-(2-oxobut-3-enyl)cyclohexyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160552541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).