6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C131H143N27O7S — CID 158961712

About 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 158961712) has the molecular formula C131H143N27O7S and a molecular weight of 2239.83 g/mol. Its IUPAC name is 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 158961712
• Molecular Formula: C131H143N27O7S
• Molecular Weight: 2239.83 g/mol
• Exact Mass: 2238.14
• IUPAC Name: 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2ccccc2-c2ccncc2)c1=O.C=S(C)(=O)N1CCC(C#Cc2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(Cc3cnccc3-c3ccccc3)c2=O)CC1.CC(C)n1c(=O)c(C#Cc2nccn2C)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21.COCCn1cccc1Cn1c(=O)c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C38H39N7O2S.C33H39N7O3.C32H26N6O.C28H31N7O.4H2/c1-48(2,47)44-20-16-27(17-21-44)8-9-30-22-32-25-41-38(42-34-12-10-28(11-13-34)31-14-18-39-23-31)43-36(32)45(37(30)46)26-33-24-40-19-15-35(33)29-6-4-3-5-7-29;1-37-15-17-39(18-16-37)28-11-9-27(10-12-28)35-33-34-23-26-22-25(8-13-30-7-3-4-20-43-30)32(41)40(31(26)36-33)24-29-6-5-14-38(29)19-21-42-2;1-2-22-19-27-20-35-32(36-28-9-7-23(8-10-28)24-11-15-33-16-12-24)37-30(27)38(31(22)39)21-26-5-3-4-6-29(26)25-13-17-34-18-14-25;1-19(2)35-26-23(17-22(27(35)36)7-10-25-29-13-16-34(25)4)18-30-28(32-26)31-24-8-5-20(6-9-24)21-11-14-33(3)15-12-21;;;;/h3-7,10-13,15,19,22,24-25,27,31,39H,1,14,16-18,20-21,23,26H2,2H3,(H,41,42,43);5-6,9-12,14,22-23,30H,3-4,7,15-21,24H2,1-2H3,(H,34,35,36);1,3-11,13-14,17-20,33H,12,15-16,21H2,(H,35,36,37);5-6,8-9,13,16-19,21H,11-12,14-15H2,1-4H3,(H,30,31,32);4*1H
• InChIKey: JMRYUGOBPYCOPS-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 360.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.83
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 158961712) is 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C#Cc1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2ccccc2-c2ccncc2)c1=O.C=S(C)(=O)N1CCC(C#Cc2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(Cc3cnccc3-c3ccccc3)c2=O)CC1.CC(C)n1c(=O)c(C#Cc2nccn2C)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21.COCCn1cccc1Cn1c(=O)c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is JMRYUGOBPYCOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O2S.C33H39N7O3.C32H26N6O.C28H31N7O.4H2/c1-48(2,47)44-20-16-27(17-21-44)8-9-30-22-32-25-41-38(42-34-12-10-28(11-13-34)31-14-18-39-23-31)43-36(32)45(37(30)46)26-33-24-40-19-15-35(33)29-6-4-3-5-7-29;1-37-15-17-39(18-16-37)28-11-9-27(10-12-28)35-33-34-23-26-22-25(8-13-30-7-3-4-20-43-30)32(41)40(31(26)36-33)24-29-6-5-14-38(29)19-21-42-2;1-2-22-19-27-20-35-32(36-28-9-7-23(8-10-28)24-11-15-33-16-12-24)37-30(27)38(31(22)39)21-26-5-3-4-6-29(26)25-13-17-34-18-14-25;1-19(2)35-26-23(17-22(27(35)36)7-10-25-29-13-16-34(25)4)18-30-28(32-26)31-24-8-5-20(6-9-24)21-11-14-33(3)15-12-21;;;;/h3-7,10-13,15,19,22,24-25,27,31,39H,1,14,16-18,20-21,23,26H2,2H3,(H,41,42,43);5-6,9-12,14,22-23,30H,3-4,7,15-21,24H2,1-2H3,(H,34,35,36);1,3-11,13-14,17-20,33H,12,15-16,21H2,(H,35,36,37);5-6,8-9,13,16-19,21H,11-12,14-15H2,1-4H3,(H,30,31,32);4*1H.

What are the key properties of 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2239.83 g/mol, XLogP of 18.80, 25 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethynyl-8-[(2-pyridin-4-ylphenyl)methyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]ethynyl]-8-[(4-phenyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 158961712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).