8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C117H136ClF2N29O11S — CID 159088365

About 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 159088365) has the molecular formula C117H136ClF2N29O11S and a molecular weight of 2230.08 g/mol. Its IUPAC name is 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 159088365
• Molecular Formula: C117H136ClF2N29O11S
• Molecular Weight: 2230.08 g/mol
• Exact Mass: 2228.04
• IUPAC Name: 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: CC1CN(c2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5ncoc5C(C)C)c4n3)cc2F)CCN1.CCN(C#Cc1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ocnc2Cl)c1=O)CC.CCc1oncc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc21.COCCn1c(=O)c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C31H32FN9O2.C30H33N7O4.C28H30ClN7O2S.C28H33FN6O3.4H2/c1-19(2)28-25(36-18-43-28)17-41-29-22(13-21(30(41)42)5-8-27-34-9-11-39(27)4)15-35-31(38-29)37-23-6-7-26(24(32)14-23)40-12-10-33-20(3)16-40;1-5-26-22(18-32-41-26)19-37-28-21(16-20(29(37)39)6-11-27(38)35(2)3)17-31-30(34-28)33-23-7-9-24(10-8-23)40-25-12-14-36(4)15-13-25;1-4-35(5-2)11-10-20-14-21-15-30-28(33-26(21)36(27(20)37)16-23-25(29)31-18-38-23)32-22-8-6-19(7-9-22)24-17-34(3)12-13-39-24;1-19-17-30-10-11-34(19)25-9-7-22(16-24(25)29)32-28-31-18-21-15-20(6-8-23-5-3-4-13-38-23)27(36)35(12-14-37-2)26(21)33-28;;;;/h6-7,9,11,13-15,18-20,33H,10,12,16-17H2,1-4H3,(H,35,37,38);7-10,16-18,25H,5,12-15,19H2,1-4H3,(H,31,33,34);6-9,14-15,18,24H,4-5,12-13,16-17H2,1-3H3,(H,30,32,33);7,9,15-16,18-19,23,30H,3-5,10-14,17H2,1-2H3,(H,31,32,33);4*1H
• InChIKey: KBSXPUDHRXXGLV-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 423.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2230.08
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 159088365) is 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is CC1CN(c2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5ncoc5C(C)C)c4n3)cc2F)CCN1.CCN(C#Cc1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2ocnc2Cl)c1=O)CC.CCc1oncc1Cn1c(=O)c(C#CC(=O)N(C)C)cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc21.COCCn1c(=O)c(C#CC2CCCCO2)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is KBSXPUDHRXXGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O2.C30H33N7O4.C28H30ClN7O2S.C28H33FN6O3.4H2/c1-19(2)28-25(36-18-43-28)17-41-29-22(13-21(30(41)42)5-8-27-34-9-11-39(27)4)15-35-31(38-29)37-23-6-7-26(24(32)14-23)40-12-10-33-20(3)16-40;1-5-26-22(18-32-41-26)19-37-28-21(16-20(29(37)39)6-11-27(38)35(2)3)17-31-30(34-28)33-23-7-9-24(10-8-23)40-25-12-14-36(4)15-13-25;1-4-35(5-2)11-10-20-14-21-15-30-28(33-26(21)36(27(20)37)16-23-25(29)31-18-38-23)32-22-8-6-19(7-9-22)24-17-34(3)12-13-39-24;1-19-17-30-10-11-34(19)25-9-7-22(16-24(25)29)32-28-31-18-21-15-20(6-8-23-5-3-4-13-38-23)27(36)35(12-14-37-2)26(21)33-28;;;;/h6-7,9,11,13-15,18-20,33H,10,12,16-17H2,1-4H3,(H,35,37,38);7-10,16-18,25H,5,12-15,19H2,1-4H3,(H,31,33,34);6-9,14-15,18,24H,4-5,12-13,16-17H2,1-3H3,(H,30,32,33);7,9,15-16,18-19,23,30H,3-5,10-14,17H2,1-2H3,(H,31,32,33);4*1H.

What are the key properties of 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2230.08 g/mol, XLogP of 15.43, 26 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-chloro-1,3-oxazol-5-yl)methyl]-6-[2-(diethylamino)ethynyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[8-[(5-ethyl-1,2-oxazol-4-yl)methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(2-methoxyethyl)-6-[2-(oxan-2-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(1-methylimidazol-2-yl)ethynyl]-8-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 159088365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).