2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C128H134ClF2N31O5S5 — CID 159881839

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159881839) has the molecular formula C128H134ClF2N31O5S5 and a molecular weight of 2420.48 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159881839
• Molecular Formula: C128H134ClF2N31O5S5
• Molecular Weight: 2420.48 g/mol
• Exact Mass: 2417.94
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1CN(c2ccc(Nc3ncc4cc(C#CC5CCCC5)c(=O)n(Cc5sccc5C5CCOCC5)c4n3)cc2F)CCN1.CCN(C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ncsc2C)c1=O)CC.CCc1ncsc1Cn1c(=O)c(C#Cc2nccn2C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)c(F)c3)nc21.CN1CCSC(c2ccc(Nc3ncc4cc(C#CC5=CCCC5)c(=O)n(Cc5nn(C)cc5-c5nccs5)c4n3)cc2)C1
• InChI: InChI=1S/C35H39FN6O2S.C33H32N8OS2.C32H32FN9OS.C28H31ClN8OS/c1-23-21-41(14-13-37-23)31-9-8-28(19-30(31)36)39-35-38-20-27-18-26(7-6-24-4-2-3-5-24)34(43)42(33(27)40-35)22-32-29(12-17-45-32)25-10-15-44-16-11-25;1-39-14-16-43-29(21-39)23-9-11-26(12-10-23)36-33-35-18-25-17-24(8-7-22-5-3-4-6-22)32(42)41(30(25)37-33)20-28-27(19-40(2)38-28)31-34-13-15-44-31;1-3-26-28(44-20-36-26)19-42-30-22(15-21(31(42)43)6-9-29-34-10-12-39(29)2)17-35-32(38-30)37-23-7-8-27(25(33)16-23)41-14-13-40-11-4-5-24(40)18-41;1-4-35(5-2)11-8-20-14-21-16-31-28(34-26(21)37(27(20)38)17-24-19(3)39-18-32-24)33-22-6-7-25(23(29)15-22)36-12-9-30-10-13-36/h8-9,12,17-20,23-25,37H,2-5,10-11,13-16,21-22H2,1H3,(H,38,39,40);5,9-13,15,17-19,29H,3-4,6,14,16,20-21H2,1-2H3,(H,35,36,37);7-8,10,12,15-17,20,24H,3-5,11,13-14,18-19H2,1-2H3,(H,35,37,38);6-7,14-16,18,30H,4-5,9-10,12-13,17H2,1-3H3,(H,31,33,34)
• InChIKey: NTPUDGMXPOCIBC-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 366.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2420.48
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159881839) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC1CN(c2ccc(Nc3ncc4cc(C#CC5CCCC5)c(=O)n(Cc5sccc5C5CCOCC5)c4n3)cc2F)CCN1.CCN(C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ncsc2C)c1=O)CC.CCc1ncsc1Cn1c(=O)c(C#Cc2nccn2C)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)c(F)c3)nc21.CN1CCSC(c2ccc(Nc3ncc4cc(C#CC5=CCCC5)c(=O)n(Cc5nn(C)cc5-c5nccs5)c4n3)cc2)C1.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NTPUDGMXPOCIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O2S.C33H32N8OS2.C32H32FN9OS.C28H31ClN8OS/c1-23-21-41(14-13-37-23)31-9-8-28(19-30(31)36)39-35-38-20-27-18-26(7-6-24-4-2-3-5-24)34(43)42(33(27)40-35)22-32-29(12-17-45-32)25-10-15-44-16-11-25;1-39-14-16-43-29(21-39)23-9-11-26(12-10-23)36-33-35-18-25-17-24(8-7-22-5-3-4-6-22)32(42)41(30(25)37-33)20-28-27(19-40(2)38-28)31-34-13-15-44-31;1-3-26-28(44-20-36-26)19-42-30-22(15-21(31(42)43)6-9-29-34-10-12-39(29)2)17-35-32(38-30)37-23-7-8-27(25(33)16-23)41-14-13-40-11-4-5-24(40)18-41;1-4-35(5-2)11-8-20-14-21-16-31-28(34-26(21)37(27(20)38)17-24-19(3)39-18-32-24)33-22-6-7-25(23(29)15-22)36-12-9-30-10-13-36/h8-9,12,17-20,23-25,37H,2-5,10-11,13-16,21-22H2,1H3,(H,38,39,40);5,9-13,15,17-19,29H,3-4,6,14,16,20-21H2,1-2H3,(H,35,36,37);7-8,10,12,15-17,20,24H,3-5,11,13-14,18-19H2,1-2H3,(H,35,37,38);6-7,14-16,18,30H,4-5,9-10,12-13,17H2,1-3H3,(H,31,33,34).

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2420.48 g/mol, XLogP of 19.86, 25 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-8-[(4-ethyl-1,3-thiazol-5-yl)methyl]-6-[2-(1-methylimidazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(diethylamino)ethynyl]-8-[(5-methyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(cyclopenten-1-yl)ethynyl]-8-[[1-methyl-4-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[3-(oxan-4-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159881839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).