2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C127H142ClF3N30O13S2 — CID 158346897

About 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 158346897) has the molecular formula C127H142ClF3N30O13S2 and a molecular weight of 2453.31 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 158346897
• Molecular Formula: C127H142ClF3N30O13S2
• Molecular Weight: 2453.31 g/mol
• Exact Mass: 2451.05
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(Cc3cnoc3N3CCOCC3)c2=O)N=CC1.CC1CN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5ocnc5S(=O)N5CCOCC5)c4n3)cc2F)CCN1.CCN1CCC(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC)c2=O)CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(Cc3ncoc3C)c2=O)cc1.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C34H32F2N8O5S.C33H34N8O3S.C32H30FN7O2.C28H34ClN7O.2H2O.4H2/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;1-22-9-10-34-28(22)8-5-24-17-25-18-35-33(37-27-6-3-23(4-7-27)29-21-39(2)13-16-45-29)38-30(25)41(31(24)42)20-26-19-36-44-32(26)40-11-14-43-15-12-40;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;1-3-34-13-9-20(10-14-34)5-6-21-17-22-19-31-28(33-26(22)36(4-2)27(21)37)32-23-7-8-25(24(29)18-23)35-15-11-30-12-16-35;;;;;;/h2-7,16-18,21-22,37H,9-12,14-15,19-20H2,1H3,(H,38,40,41);3-4,6-7,10,17-19,29H,9,11-16,20-21H2,1-2H3,(H,35,37,38);4-7,10-11,14-15,17,19,21,34H,12-13,16,18H2,1-3H3,(H,35,37,38);7-8,17-20,30H,3-4,9-16H2,1-2H3,(H,31,32,33);2*1H2;4*1H
• InChIKey: DBYXJZPSSIOAKV-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 496.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.31
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	7
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-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 158346897) is 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(Cc3cnoc3N3CCOCC3)c2=O)N=CC1.CC1CN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5ocnc5S(=O)N5CCOCC5)c4n3)cc2F)CCN1.CCN1CCC(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC)c2=O)CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(Cc3ncoc3C)c2=O)cc1.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is DBYXJZPSSIOAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N8O5S.C33H34N8O3S.C32H30FN7O2.C28H34ClN7O.2H2O.4H2/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;1-22-9-10-34-28(22)8-5-24-17-25-18-35-33(37-27-6-3-23(4-7-27)29-21-39(2)13-16-45-29)38-30(25)41(31(24)42)20-26-19-36-44-32(26)40-11-14-43-15-12-40;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;1-3-34-13-9-20(10-14-34)5-6-21-17-22-19-31-28(33-26(22)36(4-2)27(21)37)32-23-7-8-25(24(29)18-23)35-15-11-30-12-16-35;;;;;;/h2-7,16-18,21-22,37H,9-12,14-15,19-20H2,1H3,(H,38,40,41);3-4,6-7,10,17-19,29H,9,11-16,20-21H2,1-2H3,(H,35,37,38);4-7,10-11,14-15,17,19,21,34H,12-13,16,18H2,1-3H3,(H,35,37,38);7-8,17-20,30H,3-4,9-16H2,1-2H3,(H,31,32,33);2*1H2;4*1H.

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2453.31 g/mol, XLogP of 15.18, 24 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-piperazin-1-ylanilino)-8-ethyl-6-[2-(1-ethylpiperidin-4-yl)ethynyl]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-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(5-morpholin-4-yl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 158346897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).