8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C134H146F5N25O8S — CID 160806171

About 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 160806171) has the molecular formula C134H146F5N25O8S and a molecular weight of 2361.87 g/mol. Its IUPAC name is 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 160806171
• Molecular Formula: C134H146F5N25O8S
• Molecular Weight: 2361.87 g/mol
• Exact Mass: 2360.14
• IUPAC Name: 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: C#Cc1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(C2CCCC2)c1=O.CCC1CCC(C#Cc2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)CC1.COCCc1cccc(Cn2c(=O)c(C#COc3ccccc3F)cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc32)c1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccc(-n4cccn4)cc3)c2=O)cc1.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H41F3N6O.C36H31FN8O.C35H32FN5O3S.C26H30N6O.2H2O.4H2/c1-3-25-8-10-26(11-9-25)12-13-27-22-29-23-42-36(43-30-14-16-31(17-15-30)45(2)32-18-20-41-21-19-32)44-34(29)46(35(27)47)24-28-6-4-5-7-33(28)37(38,39)40;1-25-3-5-26(6-4-25)7-10-28-21-29-23-39-36(41-30-11-14-33(32(37)22-30)43-19-16-38-17-20-43)42-34(29)44(35(28)46)24-27-8-12-31(13-9-27)45-18-2-15-40-45;1-43-16-13-24-5-4-6-25(19-24)23-41-33-28(20-27(34(41)42)14-17-44-31-8-3-2-7-30(31)36)21-38-35(40-33)39-29-11-9-26(10-12-29)32-22-37-15-18-45-32;1-3-18-15-19-16-27-26(30-24(19)32(25(18)33)23-8-4-5-9-23)29-21-12-10-20(11-13-21)28-22-7-6-14-31(2)17-22;;;;;;/h4-7,14-17,22-23,25-26,32,41H,3,8-11,18-21,24H2,1-2H3,(H,42,43,44);2-6,8-9,11-15,18,21-23,38H,16-17,19-20,24H2,1H3,(H,39,41,42);2-12,19-21,32,37H,13,15-16,18,22-23H2,1H3,(H,38,39,40);1,10-13,15-16,22-23,28H,4-9,14,17H2,2H3,(H,27,29,30);2*1H2;4*1H
• InChIKey: LEXIJGOOTJDVKS-UHFFFAOYSA-N
• XLogP: 21.53
• TPSA: 396.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2361.87
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 160806171) is 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

What is the SMILES notation for 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is C#Cc1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(C2CCCC2)c1=O.CCC1CCC(C#Cc2cc3cnc(Nc4ccc(N(C)C5CCNCC5)cc4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)CC1.COCCc1cccc(Cn2c(=O)c(C#COc3ccccc3F)cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc32)c1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(Cc3ccc(-n4cccn4)cc3)c2=O)cc1.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is LEXIJGOOTJDVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N6O.C36H31FN8O.C35H32FN5O3S.C26H30N6O.2H2O.4H2/c1-3-25-8-10-26(11-9-25)12-13-27-22-29-23-42-36(43-30-14-16-31(17-15-30)45(2)32-18-20-41-21-19-32)44-34(29)46(35(27)47)24-28-6-4-5-7-33(28)37(38,39)40;1-25-3-5-26(6-4-25)7-10-28-21-29-23-39-36(41-30-11-14-33(32(37)22-30)43-19-16-38-17-20-43)42-34(29)44(35(28)46)24-27-8-12-31(13-9-27)45-18-2-15-40-45;1-43-16-13-24-5-4-6-25(19-24)23-41-33-28(20-27(34(41)42)14-17-44-31-8-3-2-7-30(31)36)21-38-35(40-33)39-29-11-9-26(10-12-29)32-22-37-15-18-45-32;1-3-18-15-19-16-27-26(30-24(19)32(25(18)33)23-8-4-5-9-23)29-21-12-10-20(11-13-21)28-22-7-6-14-31(2)17-22;;;;;;/h4-7,14-17,22-23,25-26,32,41H,3,8-11,18-21,24H2,1-2H3,(H,42,43,44);2-6,8-9,11-15,18,21-23,38H,16-17,19-20,24H2,1H3,(H,39,41,42);2-12,19-21,32,37H,13,15-16,18,22-23H2,1H3,(H,38,39,40);1,10-13,15-16,22-23,28H,4-9,14,17H2,2H3,(H,27,29,30);2*1H2;4*1H.

What are the key properties of 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2361.87 g/mol, XLogP of 21.53, 27 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-6-ethynyl-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-ethylcyclohexyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[[3-(2-methoxyethyl)phenyl]methyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(4-methylphenyl)ethynyl]-8-[(4-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 160806171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).