6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C126H114F4N27O7S+ — CID 159585711

About 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159585711) has the molecular formula C126H114F4N27O7S+ and a molecular weight of 2226.54 g/mol. Its IUPAC name is 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159585711
• Molecular Formula: C126H114F4N27O7S+
• Molecular Weight: 2226.54 g/mol
• Exact Mass: 2224.90
• IUPAC Name: 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(Cc3cnoc3CC(F)(F)F)c2=O)N=CC1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(CC2=[N+](c3ccncc3)CN=C2)c1=O.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1-c1ccccc1.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1nccs1
• InChI: InChI=1S/C36H32N8O.C31H28F3N7O2.C31H31N5O2.C28H22FN7O2S/c1-25-5-3-4-6-26(25)7-8-28-19-30-20-39-36(40-31-11-9-27(10-12-31)29-15-18-42(2)22-29)41-34(30)43(35(28)45)23-33-21-38-24-44(33)32-13-16-37-17-14-32;1-19-10-12-36-26(19)9-6-21-13-23-16-37-30(39-25-7-4-20(5-8-25)22-3-2-11-35-15-22)40-28(23)41(29(21)42)18-24-17-38-43-27(24)14-31(32,33)34;37-30-24(11-14-28-8-4-5-19-38-28)20-25-21-33-31(35-29(25)36(30)27-6-2-1-3-7-27)34-26-12-9-22(10-13-26)23-15-17-32-18-16-23;29-23-3-1-2-4-24(23)38-15-9-19-17-20-18-32-27(34-25(20)36(26(19)37)28-31-12-16-39-28)33-21-5-7-22(8-6-21)35-13-10-30-11-14-35/h3-6,9-14,16-17,19-21,29H,15,18,22-24H2,1-2H3;4-5,7-8,12-13,16-17,22,35H,2-3,10-11,14-15,18H2,1H3,(H,37,39,40);1-3,6-7,9-10,12-13,20-21,23,28,32H,4-5,8,15-19H2,(H,33,34,35);1-8,12,16-18,30H,10-11,13-14H2,(H,32,33,34)/p+1
• InChIKey: RMRZMDJKRQTFDD-UHFFFAOYSA-O
• XLogP: 18.96
• TPSA: 379.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2226.54
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 159585711) is 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(Cc3cnoc3CC(F)(F)F)c2=O)N=CC1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CCN(C)C4)cc3)nc2n(CC2=[N+](c3ccncc3)CN=C2)c1=O.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n1-c1ccccc1.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1nccs1.

What is the InChIKey of 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RMRZMDJKRQTFDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H32N8O.C31H28F3N7O2.C31H31N5O2.C28H22FN7O2S/c1-25-5-3-4-6-26(25)7-8-28-19-30-20-39-36(40-31-11-9-27(10-12-31)29-15-18-42(2)22-29)41-34(30)43(35(28)45)23-33-21-38-24-44(33)32-13-16-37-17-14-32;1-19-10-12-36-26(19)9-6-21-13-23-16-37-30(39-25-7-4-20(5-8-25)22-3-2-11-35-15-22)40-28(23)41(29(21)42)18-24-17-38-43-27(24)14-31(32,33)34;37-30-24(11-14-28-8-4-5-19-38-28)20-25-21-33-31(35-29(25)36(30)27-6-2-1-3-7-27)34-26-12-9-22(10-13-26)23-15-17-32-18-16-23;29-23-3-1-2-4-24(23)38-15-9-19-17-20-18-32-27(34-25(20)36(26(19)37)28-31-12-16-39-28)33-21-5-7-22(8-6-21)35-13-10-30-11-14-35/h3-6,9-14,16-17,19-21,29H,15,18,22-24H2,1-2H3;4-5,7-8,12-13,16-17,22,35H,2-3,10-11,14-15,18H2,1H3,(H,37,39,40);1-3,6-7,9-10,12-13,20-21,23,28,32H,4-5,8,15-19H2,(H,33,34,35);1-8,12,16-18,30H,10-11,13-14H2,(H,32,33,34)/p+1.

What are the key properties of 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2226.54 g/mol, XLogP of 18.96, 21 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(3-pyridin-4-yl-2H-imidazol-3-ium-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-(4-piperidin-3-ylanilino)-8-[[5-(2,2,2-trifluoroethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(oxan-2-yl)ethynyl]-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159585711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).