8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C128H129N29O7S — CID 159491870

About 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159491870) has the molecular formula C128H129N29O7S and a molecular weight of 2217.70 g/mol. Its IUPAC name is 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159491870
• Molecular Formula: C128H129N29O7S
• Molecular Weight: 2217.70 g/mol
• Exact Mass: 2216.04
• IUPAC Name: 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCc1ncncc1Cn1c(=O)c(C#CC2=C(C)CC=N2)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(C)c1=O.Cn1ccnc1C#Cc1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2cnccc2N2CCOCC2)c1=O.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n1Cc1cnccc1SN1CCOCC1
• InChI: InChI=1S/C35H37N7O3S.C33H33N9O2.C32H32N8O.C28H27N5O/c43-34-27(6-9-31-3-1-2-18-45-31)21-28-23-38-35(39-30-7-4-25(5-8-30)26-10-13-36-14-11-26)40-33(28)42(34)24-29-22-37-15-12-32(29)46-41-16-19-44-20-17-41;1-40-13-12-36-30(40)7-4-24-18-26-21-37-33(38-28-5-2-23(3-6-28)25-8-10-34-19-25)39-31(26)42(32(24)43)22-27-20-35-11-9-29(27)41-14-16-44-17-15-41;1-4-28-26(16-33-20-36-28)19-40-30-25(15-23(31(40)41)7-10-29-21(2)11-13-34-29)17-35-32(38-30)37-27-8-5-22(6-9-27)24-12-14-39(3)18-24;1-19-5-3-4-6-20(19)7-8-23-17-24-18-30-28(32-26(24)33(2)27(23)34)31-25-11-9-21(10-12-25)22-13-15-29-16-14-22/h4-5,7-8,10,12,15,21-23,31,36H,1-3,11,13-14,16-20,24H2,(H,38,39,40);2-3,5-6,9,11-13,18,20-21,25,34H,8,10,14-17,19,22H2,1H3,(H,37,38,39);5-6,8-9,13,15-17,20,24H,4,11-12,14,18-19H2,1-3H3,(H,35,37,38);3-6,9-12,17-18,22,29H,13-16H2,1-2H3,(H,30,31,32)
• InChIKey: LYHFKTBUBGUEIX-UHFFFAOYSA-N
• XLogP: 16.34
• TPSA: 394.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2217.70
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159491870) is 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCc1ncncc1Cn1c(=O)c(C#CC2=C(C)CC=N2)cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc21.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(C)c1=O.Cn1ccnc1C#Cc1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2cnccc2N2CCOCC2)c1=O.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n1Cc1cnccc1SN1CCOCC1.

What is the InChIKey of 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LYHFKTBUBGUEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O3S.C33H33N9O2.C32H32N8O.C28H27N5O/c43-34-27(6-9-31-3-1-2-18-45-31)21-28-23-38-35(39-30-7-4-25(5-8-30)26-10-13-36-14-11-26)40-33(28)42(34)24-29-22-37-15-12-32(29)46-41-16-19-44-20-17-41;1-40-13-12-36-30(40)7-4-24-18-26-21-37-33(38-28-5-2-23(3-6-28)25-8-10-34-19-25)39-31(26)42(32(24)43)22-27-20-35-11-9-29(27)41-14-16-44-17-15-41;1-4-28-26(16-33-20-36-28)19-40-30-25(15-23(31(40)41)7-10-29-21(2)11-13-34-29)17-35-32(38-30)37-27-8-5-22(6-9-27)24-12-14-39(3)18-24;1-19-5-3-4-6-20(19)7-8-23-17-24-18-30-28(32-26(24)33(2)27(23)34)31-25-11-9-21(10-12-25)22-13-15-29-16-14-22/h4-5,7-8,10,12,15,21-23,31,36H,1-3,11,13-14,16-20,24H2,(H,38,39,40);2-3,5-6,9,11-13,18,20-21,25,34H,8,10,14-17,19,22H2,1H3,(H,37,38,39);5-6,8-9,13,15-17,20,24H,4,11-12,14,18-19H2,1-3H3,(H,35,37,38);3-6,9-12,17-18,22,29H,13-16H2,1-2H3,(H,30,31,32).

What are the key properties of 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2217.70 g/mol, XLogP of 16.34, 22 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-ethylpyrimidin-5-yl)methyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-methyl-6-[2-(2-methylphenyl)ethynyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(4-morpholin-4-ylsulfanyl-3-pyridinyl)methyl]-6-[2-(oxan-2-yl)ethynyl]-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159491870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).