8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

C138H124F4N26O7S4 — CID 160821625

About 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160821625) has the molecular formula C138H124F4N26O7S4 and a molecular weight of 2462.94 g/mol. Its IUPAC name is 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160821625
• Molecular Formula: C138H124F4N26O7S4
• Molecular Weight: 2462.94 g/mol
• Exact Mass: 2460.90
• IUPAC Name: 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(Cc3ccsc3-c3ccccc3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc3n(Cc3scnc3CC(F)(F)F)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(Cc2sccc2CCN(C)C)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n1Cc1cnsc1-c1ccncc1
• InChI: InChI=1S/C35H37N7OS.C35H30N6O2S.C34H31F3N6OS.C34H26FN7O3S/c1-24-6-4-5-7-25(24)8-9-27-20-28-21-37-35(39-30-12-10-29(11-13-30)38-31-14-17-36-22-31)40-33(28)42(34(27)43)23-32-26(16-19-44-32)15-18-41(2)3;1-23-13-17-37-31(23)12-7-25-19-27-20-38-35(39-28-8-10-29(11-9-28)43-30-14-16-36-21-30)40-33(27)41(34(25)42)22-26-15-18-44-32(26)24-5-3-2-4-6-24;1-22-5-7-23(8-6-22)9-10-25-16-27-18-38-33(40-28-13-11-24(12-14-28)26-4-3-15-42(2)19-26)41-31(27)43(32(25)44)20-30-29(39-21-45-30)17-34(35,36)37;35-28-3-1-2-4-29(28)44-15-11-24-17-25-18-38-34(40-27-7-5-22(6-8-27)30-20-37-14-16-45-30)41-32(25)42(33(24)43)21-26-19-39-46-31(26)23-9-12-36-13-10-23/h4-7,10-13,16,19-21,31,36,38H,14-15,17-18,22-23H2,1-3H3,(H,37,39,40);2-6,8-11,15,17-20,30,36H,13-14,16,21-22H2,1H3,(H,38,39,40);5-8,11-14,16,18,21,26H,3-4,15,17,19-20H2,1-2H3,(H,38,40,41);1-10,12-13,17-19,30,37H,14,16,20-21H2,(H,38,40,41)
• InChIKey: SFPVEZSTQOZJQK-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 372.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2462.94
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 160821625) is 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is CC1=C(C#Cc2cc3cnc(Nc4ccc(OC5CCNC5)cc4)nc3n(Cc3ccsc3-c3ccccc3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc3n(Cc3scnc3CC(F)(F)F)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(Cc2sccc2CCN(C)C)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n1Cc1cnsc1-c1ccncc1.

What is the InChIKey of 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SFPVEZSTQOZJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7OS.C35H30N6O2S.C34H31F3N6OS.C34H26FN7O3S/c1-24-6-4-5-7-25(24)8-9-27-20-28-21-37-35(39-30-12-10-29(11-13-30)38-31-14-17-36-22-31)40-33(28)42(34(27)43)23-32-26(16-19-44-32)15-18-41(2)3;1-23-13-17-37-31(23)12-7-25-19-27-20-38-35(39-28-8-10-29(11-9-28)43-30-14-16-36-21-30)40-33(27)41(34(25)42)22-26-15-18-44-32(26)24-5-3-2-4-6-24;1-22-5-7-23(8-6-22)9-10-25-16-27-18-38-33(40-28-13-11-24(12-14-28)26-4-3-15-42(2)19-26)41-31(27)43(32(25)44)20-30-29(39-21-45-30)17-34(35,36)37;35-28-3-1-2-4-29(28)44-15-11-24-17-25-18-38-34(40-27-7-5-22(6-8-27)30-20-37-14-16-45-30)41-32(25)42(33(24)43)21-26-19-39-46-31(26)23-9-12-36-13-10-23/h4-7,10-13,16,19-21,31,36,38H,14-15,17-18,22-23H2,1-3H3,(H,37,39,40);2-6,8-11,15,17-20,30,36H,13-14,16,21-22H2,1H3,(H,38,39,40);5-8,11-14,16,18,21,26H,3-4,15,17,19-20H2,1-2H3,(H,38,40,41);1-10,12-13,17-19,30,37H,14,16,20-21H2,(H,38,40,41).

What are the key properties of 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2462.94 g/mol, XLogP of 23.34, 29 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-(dimethylamino)ethyl]thiophen-2-yl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(5-pyridin-4-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[4-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(2-phenylthiophen-3-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160821625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).