8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C122H138F3N29O5 — CID 159322663

About 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 159322663) has the molecular formula C122H138F3N29O5 and a molecular weight of 2147.64 g/mol. Its IUPAC name is 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 159322663
• Molecular Formula: C122H138F3N29O5
• Molecular Weight: 2147.64 g/mol
• Exact Mass: 2146.14
• IUPAC Name: 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C(F)(F)F)c1=O.CC(C)C#Cc1cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n(Cc2ccncc2CCN(C)C)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(Cc2cncnc2-c2ccccc2)c1=O.Cc1cc(Nc2ncc3cc(C#CC4CC4)c(=O)n(Cc4cnccc4C4CCCC4)c3n2)ccc1N1CCNCC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C34H37N7O.C33H32N8O2.C33H40N8O.C22H21F3N6O.4H2/c1-23-18-29(10-11-31(23)40-16-14-35-15-17-40)38-34-37-21-27-19-26(9-8-24-6-7-24)33(42)41(32(27)39-34)22-28-20-36-13-12-30(28)25-4-2-3-5-25;1-2-43-17-14-24-18-25-20-36-33(39-28-10-8-27(9-11-28)38-29-12-15-34-16-13-29)40-31(25)41(32(24)42)21-26-19-35-22-37-30(26)23-6-4-3-5-7-23;1-23(2)7-8-24-18-27-20-36-33(38-29-11-9-28(10-12-29)37-30-6-5-15-34-21-30)39-31(27)41(32(24)42)22-26-13-16-35-19-25(26)14-17-40(3)4;1-3-4-15-13-16-14-26-21(28-19(16)31(20(15)32)22(23,24)25)27-17-5-7-18(8-6-17)30-11-9-29(2)10-12-30;;;;/h10-13,18-21,24-25,35H,2-7,14-17,22H2,1H3,(H,37,38,39);3-11,18-20,22,29,34,38H,2,12-13,15-16,21H2,1H3,(H,36,39,40);9-13,16,18-20,23,30,34,37H,5-6,14-15,17,21-22H2,1-4H3,(H,36,38,39);5-8,13-14H,9-12H2,1-2H3,(H,26,27,28);4*1H
• InChIKey: LDYRWGJGJLFDFZ-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 373.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.64
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

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-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 159322663) is 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C(F)(F)F)c1=O.CC(C)C#Cc1cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n(Cc2ccncc2CCN(C)C)c1=O.CCOC#Cc1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(Cc2cncnc2-c2ccccc2)c1=O.Cc1cc(Nc2ncc3cc(C#CC4CC4)c(=O)n(Cc4cnccc4C4CCCC4)c3n2)ccc1N1CCNCC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is LDYRWGJGJLFDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O.C33H32N8O2.C33H40N8O.C22H21F3N6O.4H2/c1-23-18-29(10-11-31(23)40-16-14-35-15-17-40)38-34-37-21-27-19-26(9-8-24-6-7-24)33(42)41(32(27)39-34)22-28-20-36-13-12-30(28)25-4-2-3-5-25;1-2-43-17-14-24-18-25-20-36-33(39-28-10-8-27(9-11-28)38-29-12-15-34-16-13-29)40-31(25)41(32(24)42)21-26-19-35-22-37-30(26)23-6-4-3-5-7-23;1-23(2)7-8-24-18-27-20-36-33(38-29-11-9-28(10-12-29)37-30-6-5-15-34-21-30)39-31(27)41(32(24)42)22-26-13-16-35-19-25(26)14-17-40(3)4;1-3-4-15-13-16-14-26-21(28-19(16)31(20(15)32)22(23,24)25)27-17-5-7-18(8-6-17)30-11-9-29(2)10-12-30;;;;/h10-13,18-21,24-25,35H,2-7,14-17,22H2,1H3,(H,37,38,39);3-11,18-20,22,29,34,38H,2,12-13,15-16,21H2,1H3,(H,36,39,40);9-13,16,18-20,23,30,34,37H,5-6,14-15,17,21-22H2,1-4H3,(H,36,38,39);5-8,13-14H,9-12H2,1-2H3,(H,26,27,28);4*1H.

What are the key properties of 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2147.64 g/mol, XLogP of 18.04, 26 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 159322663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).