8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one

C158H162ClF2N37O9S — CID 158921015

About 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158921015) has the molecular formula C158H162ClF2N37O9S and a molecular weight of 2828.80 g/mol. Its IUPAC name is 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158921015
• Molecular Formula: C158H162ClF2N37O9S
• Molecular Weight: 2828.80 g/mol
• Exact Mass: 2826.27
• IUPAC Name: 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C(C)C)c1=O.CC1=C(C#Cc2cc3cnc(Nc4ccc(N(C)C5CCCN(C)C5)cc4)nc3n(Cc3cnccc3N3CCOCC3)c2=O)N=CC1.CCc1cnncc1Cn1c(=O)c(C#Cc2ccc(C)cc2)cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc21.CN1CCSC(c2ccc(Nc3ncc4cc(C#CC5CCNCC5)c(=O)n(Cc5nccnc5Cl)c4n3)cc2)C1.Cc1ncncc1Cn1c(=O)c(C#COc2ccccc2F)cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc21
• InChI: InChI=1S/C37H41N9O2.C35H35N7O2.C33H30FN7O3.C30H31ClN8OS.C23H25FN6O/c1-26-12-15-39-33(26)11-6-27-21-28-23-40-37(41-30-7-9-31(10-8-30)44(3)32-5-4-16-43(2)25-32)42-35(28)46(36(27)47)24-29-22-38-14-13-34(29)45-17-19-48-20-18-45;1-4-26-21-37-38-22-29(26)23-42-33-28(19-27(34(42)43)10-9-25-7-5-24(2)6-8-25)20-36-35(40-33)39-30-11-13-31(14-12-30)44-32-15-17-41(3)18-16-32;1-22-25(17-35-21-37-22)19-41-31-24(16-23(32(41)42)13-15-43-30-8-4-3-7-29(30)34)18-36-33(39-31)38-26-9-11-27(12-10-26)44-28-6-5-14-40(2)20-28;1-38-14-15-41-26(19-38)21-4-6-24(7-5-21)36-30-35-17-23-16-22(3-2-20-8-10-32-11-9-20)29(40)39(28(23)37-30)18-25-27(31)34-13-12-33-25;1-5-16-10-17-12-26-23(28-21(17)30(14(2)3)22(16)31)27-18-6-7-20(19(24)11-18)29-9-8-25-15(4)13-29/h7-10,13-15,21-23,32H,4-5,12,16-20,24-25H2,1-3H3,(H,40,41,42);5-8,11-14,19-22,32H,4,15-18,23H2,1-3H3,(H,36,39,40);3-4,7-12,16-18,21,28H,5-6,14,19-20H2,1-2H3,(H,36,38,39);4-7,12-13,16-17,20,26,32H,8-11,14-15,18-19H2,1H3,(H,35,36,37);1,6-7,10-12,14-15,25H,8-9,13H2,2-4H3,(H,26,27,28)
• InChIKey: JHVIABWBHREWHE-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 485.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 47
• Rotatable Bonds: 30
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2828.80
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	47

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-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158921015) is 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C(C)C)c1=O.CC1=C(C#Cc2cc3cnc(Nc4ccc(N(C)C5CCCN(C)C5)cc4)nc3n(Cc3cnccc3N3CCOCC3)c2=O)N=CC1.CCc1cnncc1Cn1c(=O)c(C#Cc2ccc(C)cc2)cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc21.CN1CCSC(c2ccc(Nc3ncc4cc(C#CC5CCNCC5)c(=O)n(Cc5nccnc5Cl)c4n3)cc2)C1.Cc1ncncc1Cn1c(=O)c(C#COc2ccccc2F)cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc21.

What is the InChIKey of 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JHVIABWBHREWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N9O2.C35H35N7O2.C33H30FN7O3.C30H31ClN8OS.C23H25FN6O/c1-26-12-15-39-33(26)11-6-27-21-28-23-40-37(41-30-7-9-31(10-8-30)44(3)32-5-4-16-43(2)25-32)42-35(28)46(36(27)47)24-29-22-38-14-13-34(29)45-17-19-48-20-18-45;1-4-26-21-37-38-22-29(26)23-42-33-28(19-27(34(42)43)10-9-25-7-5-24(2)6-8-25)20-36-35(40-33)39-30-11-13-31(14-12-30)44-32-15-17-41(3)18-16-32;1-22-25(17-35-21-37-22)19-41-31-24(16-23(32(41)42)13-15-43-30-8-4-3-7-29(30)34)18-36-33(39-31)38-26-9-11-27(12-10-26)44-28-6-5-14-40(2)20-28;1-38-14-15-41-26(19-38)21-4-6-24(7-5-21)36-30-35-17-23-16-22(3-2-20-8-10-32-11-9-20)29(40)39(28(23)37-30)18-25-27(31)34-13-12-33-25;1-5-16-10-17-12-26-23(28-21(17)30(14(2)3)22(16)31)27-18-6-7-20(19(24)11-18)29-9-8-25-15(4)13-29/h7-10,13-15,21-23,32H,4-5,12,16-20,24-25H2,1-3H3,(H,40,41,42);5-8,11-14,19-22,32H,4,15-18,23H2,1-3H3,(H,36,39,40);3-4,7-12,16-18,21,28H,5-6,14,19-20H2,1-2H3,(H,36,38,39);4-7,12-13,16-17,20,26,32H,8-11,14-15,18-19H2,1H3,(H,35,36,37);1,6-7,10-12,14-15,25H,8-9,13H2,2-4H3,(H,26,27,28).

What are the key properties of 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2828.80 g/mol, XLogP of 21.38, 30 rotatable bonds, 7 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chloropyrazin-2-yl)methyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-6-(2-piperidin-4-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(5-ethylpyridazin-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-[(4-methylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl-(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(4-morpholin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158921015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).