2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C132H131F3N28O13S2 — CID 159379692

About 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159379692) has the molecular formula C132H131F3N28O13S2 and a molecular weight of 2438.81 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159379692
• Molecular Formula: C132H131F3N28O13S2
• Molecular Weight: 2438.81 g/mol
• Exact Mass: 2436.98
• IUPAC Name: 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(Cc3ncoc3N3CCOCC3)c2=O)N=CC1.CC1CN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5ocnc5S(=O)N5CCOCC5)c4n3)cc2F)CCN1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(Cc3ncoc3C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc2n(C2CCOCC2)c1=O
• InChI: InChI=1S/C34H32F2N8O5S.C33H34N8O3S.C33H35N5O3.C32H30FN7O2/c1-22-19-42(10-9-37-22)28-7-6-25(17-27(28)36)40-34-38-18-24-16-23(8-13-48-29-5-3-2-4-26(29)35)33(45)44(31(24)41-34)20-30-32(39-21-49-30)50(46)43-11-14-47-15-12-43;1-22-9-10-34-27(22)8-5-24-17-25-18-35-33(37-26-6-3-23(4-7-26)29-20-39(2)13-16-45-29)38-30(25)41(31(24)42)19-28-32(44-21-36-28)40-11-14-43-15-12-40;1-23-5-3-4-6-24(23)7-8-25-21-26-22-34-33(36-31(26)38(32(25)39)28-15-19-40-20-16-28)35-27-9-11-29(12-10-27)41-30-13-17-37(2)18-14-30;1-20-4-6-23(7-5-20)8-9-24-14-25-17-35-32(38-30(25)40(31(24)41)18-28-22(3)42-19-36-28)37-26-10-11-29(27(33)15-26)39-13-12-34-16-21(39)2/h2-7,16-18,21-22,37H,9-12,14-15,19-20H2,1H3,(H,38,40,41);3-4,6-7,10,17-18,21,29H,9,11-16,19-20H2,1-2H3,(H,35,37,38);3-6,9-12,21-22,28,30H,13-20H2,1-2H3,(H,34,35,36);4-7,10-11,14-15,17,19,21,34H,12-13,16,18H2,1-3H3,(H,35,37,38)
• InChIKey: LKTCKIHPBFVZFD-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 436.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2438.81
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

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 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159379692) is 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(Cc3ncoc3N3CCOCC3)c2=O)N=CC1.CC1CN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5ocnc5S(=O)N5CCOCC5)c4n3)cc2F)CCN1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(Cc3ncoc3C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc2n(C2CCOCC2)c1=O.

What is the InChIKey of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LKTCKIHPBFVZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N8O5S.C33H34N8O3S.C33H35N5O3.C32H30FN7O2/c1-22-19-42(10-9-37-22)28-7-6-25(17-27(28)36)40-34-38-18-24-16-23(8-13-48-29-5-3-2-4-26(29)35)33(45)44(31(24)41-34)20-30-32(39-21-49-30)50(46)43-11-14-47-15-12-43;1-22-9-10-34-27(22)8-5-24-17-25-18-35-33(37-26-6-3-23(4-7-26)29-20-39(2)13-16-45-29)38-30(25)41(31(24)42)19-28-32(44-21-36-28)40-11-14-43-15-12-40;1-23-5-3-4-6-24(23)7-8-25-21-26-22-34-33(36-31(26)38(32(25)39)28-15-19-40-20-16-28)35-27-9-11-29(12-10-27)41-30-13-17-37(2)18-14-30;1-20-4-6-23(7-5-20)8-9-24-14-25-17-35-32(38-30(25)40(31(24)41)18-28-22(3)42-19-36-28)37-26-10-11-29(27(33)15-26)39-13-12-34-16-21(39)2/h2-7,16-18,21-22,37H,9-12,14-15,19-20H2,1H3,(H,38,40,41);3-4,6-7,10,17-18,21,29H,9,11-16,19-20H2,1-2H3,(H,35,37,38);3-6,9-12,21-22,28,30H,13-20H2,1-2H3,(H,34,35,36);4-7,10-11,14-15,17,19,21,34H,12-13,16,18H2,1-3H3,(H,35,37,38).

What are the key properties of 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2438.81 g/mol, XLogP of 17.21, 24 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(5-methyl-1,3-oxazol-4-yl)methyl]-6-[2-(4-methylphenyl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159379692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).