8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C135H147FN24O11S — CID 160680871

About 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 160680871) has the molecular formula C135H147FN24O11S and a molecular weight of 2332.88 g/mol. Its IUPAC name is 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 160680871
• Molecular Formula: C135H147FN24O11S
• Molecular Weight: 2332.88 g/mol
• Exact Mass: 2331.14
• IUPAC Name: 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: C#Cc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(Cc2ccccc2-n2cccn2)c1=O.CCc1ocnc1Cn1c(=O)c(C#COc2ccccc2F)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc21.COCCc1ccc(Cn2c(=O)c(C#CC3CCN(SC)CC3)cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc32)cc1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(Cc3cccc(C(C)C)c3)c2=O)cc1.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H44N6O2S.C36H35N5O2.C31H27FN6O4.C31H29N7O.2H2O.4H2/c1-41-19-4-5-32(26-41)30-12-14-34(15-13-30)39-37-38-24-33-23-31(11-10-28-16-20-42(46-3)21-17-28)36(44)43(35(33)40-37)25-29-8-6-27(7-9-29)18-22-45-2;1-24(2)29-6-4-5-27(19-29)23-41-34-31(20-30(35(41)42)12-11-26-9-7-25(3)8-10-26)21-38-36(40-34)39-32-15-13-28(14-16-32)33-22-37-17-18-43-33;1-2-27-26(35-19-41-27)18-38-29-21(15-20(30(38)39)12-14-40-28-6-4-3-5-25(28)32)16-34-31(37-29)36-22-7-9-23(10-8-22)42-24-11-13-33-17-24;1-3-22-19-26-20-32-31(34-27-11-9-23(10-12-27)24-13-17-36(2)18-14-24)35-29(26)37(30(22)39)21-25-7-4-5-8-28(25)38-16-6-15-33-38;;;;;;/h6-9,12-15,23-24,28,32H,4-5,16-22,25-26H2,1-3H3,(H,38,39,40);4-10,13-16,19-21,24,33,37H,17-18,22-23H2,1-3H3,(H,38,39,40);3-10,15-16,19,24,33H,2,11,13,17-18H2,1H3,(H,34,36,37);1,4-12,15-16,19-20,24H,13-14,17-18,21H2,2H3,(H,32,34,35);2*1H2;4*1H
• InChIKey: JEYZANAQLVWSTK-UHFFFAOYSA-N
• XLogP: 20.29
• TPSA: 416.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2332.88
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 160680871) is 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

What is the SMILES notation for 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is C#Cc1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(Cc2ccccc2-n2cccn2)c1=O.CCc1ocnc1Cn1c(=O)c(C#COc2ccccc2F)cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc21.COCCc1ccc(Cn2c(=O)c(C#CC3CCN(SC)CC3)cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc32)cc1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(C5CNCCO5)cc4)nc3n(Cc3cccc(C(C)C)c3)c2=O)cc1.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is JEYZANAQLVWSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O2S.C36H35N5O2.C31H27FN6O4.C31H29N7O.2H2O.4H2/c1-41-19-4-5-32(26-41)30-12-14-34(15-13-30)39-37-38-24-33-23-31(11-10-28-16-20-42(46-3)21-17-28)36(44)43(35(33)40-37)25-29-8-6-27(7-9-29)18-22-45-2;1-24(2)29-6-4-5-27(19-29)23-41-34-31(20-30(35(41)42)12-11-26-9-7-25(3)8-10-26)21-38-36(40-34)39-32-15-13-28(14-16-32)33-22-37-17-18-43-33;1-2-27-26(35-19-41-27)18-38-29-21(15-20(30(38)39)12-14-40-28-6-4-3-5-25(28)32)16-34-31(37-29)36-22-7-9-23(10-8-22)42-24-11-13-33-17-24;1-3-22-19-26-20-32-31(34-27-11-9-23(10-12-27)24-13-17-36(2)18-14-24)35-29(26)37(30(22)39)21-25-7-4-5-8-28(25)38-16-6-15-33-38;;;;;;/h6-9,12-15,23-24,28,32H,4-5,16-22,25-26H2,1-3H3,(H,38,39,40);4-10,13-16,19-21,24,33,37H,17-18,22-23H2,1-3H3,(H,38,39,40);3-10,15-16,19,24,33H,2,11,13,17-18H2,1H3,(H,34,36,37);1,4-12,15-16,19-20,24H,13-14,17-18,21H2,2H3,(H,32,34,35);2*1H2;4*1H.

What are the key properties of 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2332.88 g/mol, XLogP of 20.29, 29 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-ethyl-1,3-oxazol-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(2-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[4-(2-methoxyethyl)phenyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-[2-(1-methylsulfanylpiperidin-4-yl)ethynyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-morpholin-2-ylanilino)-8-[(3-propan-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 160680871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).