6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C118H131F3N24O6S3 — CID 158856646

About 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158856646) has the molecular formula C118H131F3N24O6S3 and a molecular weight of 2134.70 g/mol. Its IUPAC name is 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158856646
• Molecular Formula: C118H131F3N24O6S3
• Molecular Weight: 2134.70 g/mol
• Exact Mass: 2132.98
• IUPAC Name: 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccsc2C(F)(F)F)c1=O.CCC#Cc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(CCN(C)C)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2scnc2-c2ccccc2)c1=O.CN1CCCC(c2ccc(Nc3ncc4cc(C#CC5CC5)c(=O)n(Cc5cnsc5C5CCCC5)c4n3)cc2)C1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C33H36N6OS.C32H31N7O2S.C27H34N6O.C26H22F3N5O2S.4H2/c1-38-16-4-7-26(20-38)23-12-14-29(15-13-23)36-33-34-18-27-17-25(11-10-22-8-9-22)32(40)39(31(27)37-33)21-28-19-35-41-30(28)24-5-2-3-6-24;1-3-41-18-13-24-19-25-20-33-32(35-26-9-11-27(12-10-26)38-16-14-37(2)15-17-38)36-30(25)39(31(24)40)21-28-29(34-22-42-28)23-7-5-4-6-8-23;1-5-6-7-22-18-23-19-28-27(30-25(23)33(26(22)34)17-16-31(2)3)29-24-10-8-20(9-11-24)21-12-14-32(4)15-13-21;1-2-3-17-12-19-13-31-25(32-20-6-4-16(5-7-20)21-14-30-9-10-36-21)33-23(19)34(24(17)35)15-18-8-11-37-22(18)26(27,28)29;;;;/h12-15,17-19,22,24,26H,2-9,16,20-21H2,1H3,(H,34,36,37);4-12,19-20,22H,3,14-17,21H2,1-2H3,(H,33,35,36);8-11,18-19,21H,5,12-17H2,1-4H3,(H,28,29,30);4-8,11-13,21,30H,9-10,14-15H2,1H3,(H,31,32,33);4*1H
• InChIKey: JADFWFKATORNKL-UHFFFAOYSA-N
• XLogP: 20.42
• TPSA: 311.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2134.70
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

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-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158856646) is 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccsc2C(F)(F)F)c1=O.CCC#Cc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(CCN(C)C)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2scnc2-c2ccccc2)c1=O.CN1CCCC(c2ccc(Nc3ncc4cc(C#CC5CC5)c(=O)n(Cc5cnsc5C5CCCC5)c4n3)cc2)C1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JADFWFKATORNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6OS.C32H31N7O2S.C27H34N6O.C26H22F3N5O2S.4H2/c1-38-16-4-7-26(20-38)23-12-14-29(15-13-23)36-33-34-18-27-17-25(11-10-22-8-9-22)32(40)39(31(27)37-33)21-28-19-35-41-30(28)24-5-2-3-6-24;1-3-41-18-13-24-19-25-20-33-32(35-26-9-11-27(12-10-26)38-16-14-37(2)15-17-38)36-30(25)39(31(24)40)21-28-29(34-22-42-28)23-7-5-4-6-8-23;1-5-6-7-22-18-23-19-28-27(30-25(23)33(26(22)34)17-16-31(2)3)29-24-10-8-20(9-11-24)21-12-14-32(4)15-13-21;1-2-3-17-12-19-13-31-25(32-20-6-4-16(5-7-20)21-14-30-9-10-36-21)33-23(19)34(24(17)35)15-18-8-11-37-22(18)26(27,28)29;;;;/h12-15,17-19,22,24,26H,2-9,16,20-21H2,1H3,(H,34,36,37);4-12,19-20,22H,3,14-17,21H2,1-2H3,(H,33,35,36);8-11,18-19,21H,5,12-17H2,1-4H3,(H,28,29,30);4-8,11-13,21,30H,9-10,14-15H2,1H3,(H,31,32,33);4*1H.

What are the key properties of 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2134.70 g/mol, XLogP of 20.42, 24 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-1-ynyl-8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentyl-1,2-thiazol-4-yl)methyl]-6-(2-cyclopropylethynyl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-phenyl-1,3-thiazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)thiophen-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158856646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).