8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one

C145H139F3N30O5S — CID 158182793

About 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one

8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 158182793) has the molecular formula C145H139F3N30O5S and a molecular weight of 2470.97 g/mol. Its IUPAC name is 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158182793
• Molecular Formula: C145H139F3N30O5S
• Molecular Weight: 2470.97 g/mol
• Exact Mass: 2469.12
• IUPAC Name: 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C)c1=O.CN1CCN(c2ccc(Nc3ncc4cc(C#Cc5nccs5)c(=O)n(Cc5c(F)cccc5C5CC5)c4n3)cc2)CC1
• InChI: InChI=1S/C33H30FN7OS.2C29H29N5O.C28H27FN6O.C26H24FN7O/c1-39-14-16-40(17-15-39)26-10-8-25(9-11-26)37-33-36-20-24-19-23(7-12-30-35-13-18-43-30)32(42)41(31(24)38-33)21-28-27(22-5-6-22)3-2-4-29(28)34;1-3-7-22-16-25-18-31-29(32-26-13-11-21(12-14-26)23-10-6-15-30-17-23)33-27(25)34(28(22)35)19-24-9-5-4-8-20(24)2;1-3-6-23-17-25-18-31-29(32-26-11-9-21(10-12-26)22-13-15-30-16-14-22)33-27(25)34(28(23)35)19-24-8-5-4-7-20(24)2;1-3-6-20-15-22-17-31-28(32-23-9-10-25(24(29)16-23)34-13-11-30-12-14-34)33-26(22)35(27(20)36)18-21-8-5-4-7-19(21)2;1-3-18-13-19-15-30-26(31-20-6-7-23(21(27)14-20)33-11-9-28-10-12-33)32-24(19)34(25(18)35)16-22-17(2)5-4-8-29-22/h2-4,8-11,13,18-20,22H,5-6,14-17,21H2,1H3,(H,36,37,38);4-5,8-9,11-14,16,18,23,30H,6,10,15,17,19H2,1-2H3,(H,31,32,33);4-5,7-12,17-18,22,30H,13-16,19H2,1-2H3,(H,31,32,33);4-5,7-10,15-17,30H,11-14,18H2,1-2H3,(H,31,32,33);1,4-8,13-15,28H,9-12,16H2,2H3,(H,30,31,32)
• InChIKey: FYUKJAWXJILKQP-UHFFFAOYSA-N
• XLogP: 21.30
• TPSA: 385.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.97
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

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-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one (CID 158182793) is 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ccccc2C)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C)c1=O.CN1CCN(c2ccc(Nc3ncc4cc(C#Cc5nccs5)c(=O)n(Cc5c(F)cccc5C5CC5)c4n3)cc2)CC1.

What is the InChIKey of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FYUKJAWXJILKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7OS.2C29H29N5O.C28H27FN6O.C26H24FN7O/c1-39-14-16-40(17-15-39)26-10-8-25(9-11-26)37-33-36-20-24-19-23(7-12-30-35-13-18-43-30)32(42)41(31(24)38-33)21-28-27(22-5-6-22)3-2-4-29(28)34;1-3-7-22-16-25-18-31-29(32-26-13-11-21(12-14-26)23-10-6-15-30-17-23)33-27(25)34(28(22)35)19-24-9-5-4-8-20(24)2;1-3-6-23-17-25-18-31-29(32-26-11-9-21(10-12-26)22-13-15-30-16-14-22)33-27(25)34(28(23)35)19-24-8-5-4-7-20(24)2;1-3-6-20-15-22-17-31-28(32-23-9-10-25(24(29)16-23)34-13-11-30-12-14-34)33-26(22)35(27(20)36)18-21-8-5-4-7-19(21)2;1-3-18-13-19-15-30-26(31-20-6-7-23(21(27)14-20)33-11-9-28-10-12-33)32-24(19)34(25(18)35)16-22-17(2)5-4-8-29-22/h2-4,8-11,13,18-20,22H,5-6,14-17,21H2,1H3,(H,36,37,38);4-5,8-9,11-14,16,18,23,30H,6,10,15,17,19H2,1-2H3,(H,31,32,33);4-5,7-12,17-18,22,30H,13-16,19H2,1-2H3,(H,31,32,33);4-5,7-10,15-17,30H,11-14,18H2,1-2H3,(H,31,32,33);1,4-8,13-15,28H,9-12,16H2,2H3,(H,30,31,32).

What are the key properties of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2470.97 g/mol, XLogP of 21.30, 26 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-[2-(1,3-thiazol-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(3-methyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-3-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;8-[(2-methylphenyl)methyl]-2-(4-piperidin-4-ylanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158182793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).