6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C130H135F3N22O9S — CID 157465947

About 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157465947) has the molecular formula C130H135F3N22O9S and a molecular weight of 2238.72 g/mol. Its IUPAC name is 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157465947
• Molecular Formula: C130H135F3N22O9S
• Molecular Weight: 2238.72 g/mol
• Exact Mass: 2237.05
• IUPAC Name: 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)C#Cc1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ccccc2CC(F)(F)F)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cccc(-c3nccs3)c2)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(C#CC5CCCC5)c(=O)n(Cc5ccccc5N5CCOCC5)c4n3)cc2)CC1.CN1CCCC(c2ccc(Nc3ncc4cc(C#CC5=CCCC5)c(=O)n(C5CCOCC5)c4n3)cc2)C1
• InChI: InChI=1S/C37H42N6O2.C31H30F3N5O2.C31H28N6O3S.C31H35N5O2/c1-41-18-16-29(17-19-41)28-12-14-33(15-13-28)39-37-38-25-32-24-30(11-10-27-6-2-3-7-27)36(44)43(35(32)40-37)26-31-8-4-5-9-34(31)42-20-22-45-23-21-42;1-20(2)7-8-21-15-24-17-36-30(37-25-9-11-26(12-10-25)41-27-13-14-35-18-27)38-28(24)39(29(21)40)19-23-6-4-3-5-22(23)16-31(32,33)34;1-2-39-13-10-24-17-25-18-34-31(35-26-8-6-22(7-9-26)27-19-32-11-14-40-27)36-28(25)37(30(24)38)20-21-4-3-5-23(16-21)29-33-12-15-41-29;1-35-16-4-7-25(21-35)23-10-12-27(13-11-23)33-31-32-20-26-19-24(9-8-22-5-2-3-6-22)30(37)36(29(26)34-31)28-14-17-38-18-15-28/h4-5,8-9,12-15,24-25,27,29H,2-3,6-7,16-23,26H2,1H3,(H,38,39,40);3-6,9-12,15,17,20,27,35H,13-14,16,18-19H2,1-2H3,(H,36,37,38);3-9,12,15-18,27,32H,2,11,14,19-20H2,1H3,(H,34,35,36);5,10-13,19-20,25,28H,2-4,6-7,14-18,21H2,1H3,(H,32,33,34)
• InChIKey: BUMCQBISKIIWFN-UHFFFAOYSA-N
• XLogP: 21.08
• TPSA: 332.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.72
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157465947) is 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)C#Cc1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2ccccc2CC(F)(F)F)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2cccc(-c3nccs3)c2)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(C#CC5CCCC5)c(=O)n(Cc5ccccc5N5CCOCC5)c4n3)cc2)CC1.CN1CCCC(c2ccc(Nc3ncc4cc(C#CC5=CCCC5)c(=O)n(C5CCOCC5)c4n3)cc2)C1.

What is the InChIKey of 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BUMCQBISKIIWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2.C31H30F3N5O2.C31H28N6O3S.C31H35N5O2/c1-41-18-16-29(17-19-41)28-12-14-33(15-13-28)39-37-38-25-32-24-30(11-10-27-6-2-3-7-27)36(44)43(35(32)40-37)26-31-8-4-5-9-34(31)42-20-22-45-23-21-42;1-20(2)7-8-21-15-24-17-36-30(37-25-9-11-26(12-10-25)41-27-13-14-35-18-27)38-28(24)39(29(21)40)19-23-6-4-3-5-22(23)16-31(32,33)34;1-2-39-13-10-24-17-25-18-34-31(35-26-8-6-22(7-9-26)27-19-32-11-14-40-27)36-28(25)37(30(24)38)20-21-4-3-5-23(16-21)29-33-12-15-41-29;1-35-16-4-7-25(21-35)23-10-12-27(13-11-23)33-31-32-20-26-19-24(9-8-22-5-2-3-6-22)30(37)36(29(26)34-31)28-14-17-38-18-15-28/h4-5,8-9,12-15,24-25,27,29H,2-3,6-7,16-23,26H2,1H3,(H,38,39,40);3-6,9-12,15,17,20,27,35H,13-14,16,18-19H2,1-2H3,(H,36,37,38);3-9,12,15-18,27,32H,2,11,14,19-20H2,1H3,(H,34,35,36);5,10-13,19-20,25,28H,2-4,6-7,14-18,21H2,1H3,(H,32,33,34).

What are the key properties of 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2238.72 g/mol, XLogP of 21.08, 24 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-(4-morpholin-2-ylanilino)-8-[[3-(1,3-thiazol-2-yl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-(4-pyrrolidin-3-yloxyanilino)-8-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157465947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).