6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C117H135F3N28O10 — CID 161447442

About 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 161447442) has the molecular formula C117H135F3N28O10 and a molecular weight of 2150.55 g/mol. Its IUPAC name is 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 161447442
• Molecular Formula: C117H135F3N28O10
• Molecular Weight: 2150.55 g/mol
• Exact Mass: 2149.09
• IUPAC Name: 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: CCOC#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2cncn2CCOC)c1=O.CN(C)CCc1ocnc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc21.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1Cc1cnoc1C(F)(F)F.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1C1CCCC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H34N8O4.C29H26F3N7O2.C29H33N7O3.C29H34N6O.4H2/c1-36(2)14-12-26-25(33-19-41-26)18-38-28-21(15-20(29(38)40)5-10-27(39)37(3)4)16-32-30(35-28)34-22-6-8-23(9-7-22)42-24-11-13-31-17-24;30-29(31,32)25-22(17-35-41-25)18-39-26-21(15-20(27(39)40)6-5-19-3-1-2-4-19)16-34-28(37-26)36-23-7-9-24(10-8-23)38-13-11-33-12-14-38;1-3-39-13-10-22-15-24-17-32-29(33-25-8-6-21(7-9-25)23-5-4-11-30-16-23)34-27(24)36(28(22)37)19-26-18-31-20-35(26)12-14-38-2;36-28-21(10-9-20-5-1-2-6-20)17-22-18-31-29(34-27(22)35(28)26-7-3-4-8-26)33-24-13-11-23(12-14-24)32-25-15-16-30-19-25;;;;/h6-9,15-16,19,24,31H,11-14,17-18H2,1-4H3,(H,32,34,35);3,7-10,15-17,33H,1-2,4,11-14,18H2,(H,34,36,37);6-9,15,17-18,20,23,30H,3-5,11-12,14,16,19H2,1-2H3,(H,32,33,34);11-14,17-18,20,25-26,30,32H,1-8,15-16,19H2,(H,31,33,34);4*1H
• InChIKey: WABQFKNNKGDUKI-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 423.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.55
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

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 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 161447442) is 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CCOC#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2cncn2CCOC)c1=O.CN(C)CCc1ocnc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc21.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1Cc1cnoc1C(F)(F)F.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n1C1CCCC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is WABQFKNNKGDUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4.C29H26F3N7O2.C29H33N7O3.C29H34N6O.4H2/c1-36(2)14-12-26-25(33-19-41-26)18-38-28-21(15-20(29(38)40)5-10-27(39)37(3)4)16-32-30(35-28)34-22-6-8-23(9-7-22)42-24-11-13-31-17-24;30-29(31,32)25-22(17-35-41-25)18-39-26-21(15-20(27(39)40)6-5-19-3-1-2-4-19)16-34-28(37-26)36-23-7-9-24(10-8-23)38-13-11-33-12-14-38;1-3-39-13-10-22-15-24-17-32-29(33-25-8-6-21(7-9-25)23-5-4-11-30-16-23)34-27(24)36(28(22)37)19-26-18-31-20-35(26)12-14-38-2;36-28-21(10-9-20-5-1-2-6-20)17-22-18-31-29(34-27(22)35(28)26-7-3-4-8-26)33-24-13-11-23(12-14-24)32-25-15-16-30-19-25;;;;/h6-9,15-16,19,24,31H,11-14,17-18H2,1-4H3,(H,32,34,35);3,7-10,15-17,33H,1-2,4,11-14,18H2,(H,34,36,37);6-9,15,17-18,20,23,30H,3-5,11-12,14,16,19H2,1-2H3,(H,32,33,34);11-14,17-18,20,25-26,30,32H,1-8,15-16,19H2,(H,31,33,34);4*1H.

What are the key properties of 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2150.55 g/mol, XLogP of 15.51, 28 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(cyclopenten-1-yl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[[5-(trifluoromethyl)-1,2-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-cyclopentylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[[5-[2-(dimethylamino)ethyl]-1,3-oxazol-4-yl]methyl]-7-oxo-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;6-(2-ethoxyethynyl)-8-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 161447442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).