6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate

C116H135F4N25O8S2 — CID 158478354

About 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate

6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate (PubChem CID 158478354) has the molecular formula C116H135F4N25O8S2 and a molecular weight of 2147.65 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate.

Molecular Properties

• Compound Name: 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate
• PubChem CID: 158478354
• Molecular Formula: C116H135F4N25O8S2
• Molecular Weight: 2147.65 g/mol
• Exact Mass: 2146.03
• IUPAC Name: 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate
• SMILES: C#Cc1cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n(-c2ccccc2)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2cncnc2CC)c1=O.CC(C)C#Cc1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(Cc2cccn2C)c1=O.CSc1cccc(F)c1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc21.FC(F)F.O.O.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C32H33FN6OS.C30H35N7O.C28H29N7O.C25H21N5OS.CHF3.4H2O.4H2/c1-38(26-14-16-34-17-15-26)25-12-10-24(11-13-25)36-32-35-19-23-18-22(9-8-21-6-7-21)31(40)39(30(23)37-32)20-27-28(33)4-3-5-29(27)41-2;1-21(2)9-10-22-17-23-18-31-30(34-28(23)37(29(22)38)20-27-8-6-16-36(27)4)33-25-13-11-24(12-14-25)32-26-7-5-15-35(3)19-26;1-3-5-21-14-22-16-31-28(33-24-8-6-19(7-9-24)20-10-12-29-13-11-20)34-26(22)35(27(21)36)17-23-15-30-18-32-25(23)4-2;1-2-17-14-19-15-27-25(29-23(19)30(24(17)31)21-6-4-3-5-7-21)28-20-10-8-18(9-11-20)22-16-26-12-13-32-22;2-1(3)4;;;;;;;;/h3-5,10-13,18-19,21,26,34H,6-7,14-17,20H2,1-2H3,(H,35,36,37);6,8,11-14,16-18,21,26,32H,5,7,15,19-20H2,1-4H3,(H,31,33,34);6-9,14-16,18,20,29H,4,10-13,17H2,1-2H3,(H,31,33,34);1,3-11,14-15,22,26H,12-13,16H2,(H,27,28,29);1H;4*1H2;4*1H
• InChIKey: OJFFXORSWPEYGA-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 450.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.65
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate?

The IUPAC name of 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate (CID 158478354) is 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate.

What is the SMILES notation for 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate?

The canonical SMILES for 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate is C#Cc1cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n(-c2ccccc2)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2cncnc2CC)c1=O.CC(C)C#Cc1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(Cc2cccn2C)c1=O.CSc1cccc(F)c1Cn1c(=O)c(C#CC2CC2)cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc21.FC(F)F.O.O.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate?

The InChIKey is OJFFXORSWPEYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6OS.C30H35N7O.C28H29N7O.C25H21N5OS.CHF3.4H2O.4H2/c1-38(26-14-16-34-17-15-26)25-12-10-24(11-13-25)36-32-35-19-23-18-22(9-8-21-6-7-21)31(40)39(30(23)37-32)20-27-28(33)4-3-5-29(27)41-2;1-21(2)9-10-22-17-23-18-31-30(34-28(23)37(29(22)38)20-27-8-6-16-36(27)4)33-25-13-11-24(12-14-25)32-26-7-5-15-35(3)19-26;1-3-5-21-14-22-16-31-28(33-24-8-6-19(7-9-24)20-10-12-29-13-11-20)34-26(22)35(27(21)36)17-23-15-30-18-32-25(23)4-2;1-2-17-14-19-15-27-25(29-23(19)30(24(17)31)21-6-4-3-5-7-21)28-20-10-8-18(9-11-20)22-16-26-12-13-32-22;2-1(3)4;;;;;;;;/h3-5,10-13,18-19,21,26,34H,6-7,14-17,20H2,1-2H3,(H,35,36,37);6,8,11-14,16-18,21,26,32H,5,7,15,19-20H2,1-4H3,(H,31,33,34);6-9,14-16,18,20,29H,4,10-13,17H2,1-2H3,(H,31,33,34);1,3-11,14-15,22,26H,12-13,16H2,(H,27,28,29);1H;4*1H2;4*1H.

What are the key properties of 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate?

6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate has a molecular weight of 2147.65 g/mol, XLogP of 16.35, 23 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropylethynyl)-8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(4-ethylpyrimidin-5-yl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-phenyl-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;fluoroform;6-(3-methylbut-1-ynyl)-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-[(1-methylpyrrol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;tetrahydrate is sourced from PubChem (CID 158478354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).