6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate

C124H140F3N29O10S2 — CID 158428071

About 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate

6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate (PubChem CID 158428071) has the molecular formula C124H140F3N29O10S2 and a molecular weight of 2317.80 g/mol. Its IUPAC name is 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate
• PubChem CID: 158428071
• Molecular Formula: C124H140F3N29O10S2
• Molecular Weight: 2317.80 g/mol
• Exact Mass: 2316.07
• IUPAC Name: 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate
• SMILES: CCN(C#Cc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(Cc2sccc2-c2nccs2)c1=O)CC.CCc1nccnc1Cn1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2nn(C)cc2CC(F)(F)F)c1=O.CN1CCC(Nc2ccc(Nc3ncc4cc(C#CC5=CCCC5)c(=O)n(-c5ccncc5)c4n3)cc2)C1.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C32H33N7O2S2.C32H35N7O2.C30H31F3N8O3.C30H29N7O.2H2O.4H2/c1-3-38(4-2)16-11-22-19-23-20-35-32(36-24-5-7-25(8-6-24)41-26-9-13-33-14-10-26)37-29(23)39(31(22)40)21-28-27(12-17-42-28)30-34-15-18-43-30;1-3-27-28(34-15-14-33-27)20-39-30-25(18-24(31(39)40)9-8-22-6-4-5-7-22)19-35-32(37-30)36-26-12-10-23(11-13-26)29-21-38(2)16-17-41-29;1-39(2)26(42)11-6-19-13-20-15-35-29(36-22-7-9-23(10-8-22)44-24-5-4-12-34-16-24)37-27(20)41(28(19)43)18-25-21(14-30(31,32)33)17-40(3)38-25;1-36-17-14-26(20-36)33-24-8-10-25(11-9-24)34-30-32-19-23-18-22(7-6-21-4-2-3-5-21)29(38)37(28(23)35-30)27-12-15-31-16-13-27;;;;;;/h5-8,12,15,17-20,26,33H,3-4,9-10,13-14,21H2,1-2H3,(H,35,36,37);10-15,18-19,22,29H,3-7,16-17,20-21H2,1-2H3,(H,35,36,37);7-10,13,15,17,24,34H,4-5,12,14,16,18H2,1-3H3,(H,35,36,37);4,8-13,15-16,18-19,26,33H,2-3,5,14,17,20H2,1H3,(H,32,34,35);2*1H2;4*1H
• InChIKey: HAFDHAJNNQFJMS-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 465.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2317.80
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate?

The IUPAC name of 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate (CID 158428071) is 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate.

What is the SMILES notation for 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate?

The canonical SMILES for 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate is CCN(C#Cc1cc2cnc(Nc3ccc(OC4CCNCC4)cc3)nc2n(Cc2sccc2-c2nccs2)c1=O)CC.CCc1nccnc1Cn1c(=O)c(C#CC2CCCC2)cc2cnc(Nc3ccc(C4CN(C)CCO4)cc3)nc21.CN(C)C(=O)C#Cc1cc2cnc(Nc3ccc(OC4CCCNC4)cc3)nc2n(Cc2nn(C)cc2CC(F)(F)F)c1=O.CN1CCC(Nc2ccc(Nc3ncc4cc(C#CC5=CCCC5)c(=O)n(-c5ccncc5)c4n3)cc2)C1.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate?

The InChIKey is HAFDHAJNNQFJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2S2.C32H35N7O2.C30H31F3N8O3.C30H29N7O.2H2O.4H2/c1-3-38(4-2)16-11-22-19-23-20-35-32(36-24-5-7-25(8-6-24)41-26-9-13-33-14-10-26)37-29(23)39(31(22)40)21-28-27(12-17-42-28)30-34-15-18-43-30;1-3-27-28(34-15-14-33-27)20-39-30-25(18-24(31(39)40)9-8-22-6-4-5-7-22)19-35-32(37-30)36-26-12-10-23(11-13-26)29-21-38(2)16-17-41-29;1-39(2)26(42)11-6-19-13-20-15-35-29(36-22-7-9-23(10-8-22)44-24-5-4-12-34-16-24)37-27(20)41(28(19)43)18-25-21(14-30(31,32)33)17-40(3)38-25;1-36-17-14-26(20-36)33-24-8-10-25(11-9-24)34-30-32-19-23-18-22(7-6-21-4-2-3-5-21)29(38)37(28(23)35-30)27-12-15-31-16-13-27;;;;;;/h5-8,12,15,17-20,26,33H,3-4,9-10,13-14,21H2,1-2H3,(H,35,36,37);10-15,18-19,22,29H,3-7,16-17,20-21H2,1-2H3,(H,35,36,37);7-10,13,15,17,24,34H,4-5,12,14,16,18H2,1-3H3,(H,35,36,37);4,8-13,15-16,18-19,26,33H,2-3,5,14,17,20H2,1H3,(H,32,34,35);2*1H2;4*1H.

What are the key properties of 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate?

6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate has a molecular weight of 2317.80 g/mol, XLogP of 16.85, 27 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(cyclopenten-1-yl)ethynyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-(2-cyclopentylethynyl)-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-2-(4-piperidin-4-yloxyanilino)-8-[[3-(1,3-thiazol-2-yl)thiophen-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;N,N-dimethyl-3-[8-[[1-methyl-4-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]prop-2-ynamide;molecular hydrogen;dihydrate is sourced from PubChem (CID 158428071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).