6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate

C128H141N33O11S2 — CID 157093058

About 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate

6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate (PubChem CID 157093058) has the molecular formula C128H141N33O11S2 and a molecular weight of 2381.89 g/mol. Its IUPAC name is 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate.

Molecular Properties

• Compound Name: 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate
• PubChem CID: 157093058
• Molecular Formula: C128H141N33O11S2
• Molecular Weight: 2381.89 g/mol
• Exact Mass: 2380.09
• IUPAC Name: 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(Cc3ocnc3C)c2=O)N=CC1.CN1CCC(c2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5ccnn5-c5nccs5)c4n3)cc2)C1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnoc2SN2CCOCC2)c1=O.O.O.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n1Cc1cncn1C1CCOCC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C34H34N8O3S.C34H39N7O3.C31H28N10OS.C29H28N8O2.2H2O.4H2/c1-24-4-2-3-5-25(24)6-7-26-20-27-21-36-34(38-29-8-10-30(11-9-29)40-14-12-35-13-15-40)39-31(27)42(32(26)43)23-28-22-37-45-33(28)46-41-16-18-44-19-17-41;42-33-25(8-11-31-5-1-2-15-44-31)18-27-20-37-34(38-28-9-6-24(7-10-28)26-4-3-14-35-19-26)39-32(27)40(33)22-30-21-36-23-41(30)29-12-16-43-17-13-29;1-38-14-10-23(19-38)21-3-6-25(7-4-21)36-30-34-18-24-17-22(5-8-27-32-12-15-39(27)2)29(42)40(28(24)37-30)20-26-9-11-35-41(26)31-33-13-16-43-31;1-18-9-12-31-25(18)8-3-20-13-21-14-32-29(35-23-6-4-22(5-7-23)34-24-10-11-30-15-24)36-27(21)37(28(20)38)16-26-19(2)33-17-39-26;;;;;;/h2-5,8-11,20-22,35H,12-19,23H2,1H3,(H,36,38,39);6-7,9-10,18,20-21,23,26,29,31,35H,1-5,12-17,19,22H2,(H,37,38,39);3-4,6-7,9,11-13,15-18,23H,10,14,19-20H2,1-2H3,(H,34,36,37);4-7,12-14,17,24,30,34H,9-11,15-16H2,1-2H3,(H,32,35,36);2*1H2;4*1H
• InChIKey: HRIMBJFAZGMVCD-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 518.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 25
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2381.89
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The IUPAC name of 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate (CID 157093058) is 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate.

What is the SMILES notation for 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The canonical SMILES for 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate is CC1=C(C#Cc2cc3cnc(Nc4ccc(NC5CCNC5)cc4)nc3n(Cc3ocnc3C)c2=O)N=CC1.CN1CCC(c2ccc(Nc3ncc4cc(C#Cc5nccn5C)c(=O)n(Cc5ccnn5-c5nccs5)c4n3)cc2)C1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(Cc2cnoc2SN2CCOCC2)c1=O.O.O.O=c1c(C#CC2CCCCO2)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n1Cc1cncn1C1CCOCC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate?

The InChIKey is HRIMBJFAZGMVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O3S.C34H39N7O3.C31H28N10OS.C29H28N8O2.2H2O.4H2/c1-24-4-2-3-5-25(24)6-7-26-20-27-21-36-34(38-29-8-10-30(11-9-29)40-14-12-35-13-15-40)39-31(27)42(32(26)43)23-28-22-37-45-33(28)46-41-16-18-44-19-17-41;42-33-25(8-11-31-5-1-2-15-44-31)18-27-20-37-34(38-28-9-6-24(7-10-28)26-4-3-14-35-19-26)39-32(27)40(33)22-30-21-36-23-41(30)29-12-16-43-17-13-29;1-38-14-10-23(19-38)21-3-6-25(7-4-21)36-30-34-18-24-17-22(5-8-27-32-12-15-39(27)2)29(42)40(28(24)37-30)20-26-9-11-35-41(26)31-33-13-16-43-31;1-18-9-12-31-25(18)8-3-20-13-21-14-32-29(35-23-6-4-22(5-7-23)34-24-10-11-30-15-24)36-27(21)37(28(20)38)16-26-19(2)33-17-39-26;;;;;;/h2-5,8-11,20-22,35H,12-19,23H2,1H3,(H,36,38,39);6-7,9-10,18,20-21,23,26,29,31,35H,1-5,12-17,19,22H2,(H,37,38,39);3-4,6-7,9,11-13,15-18,23H,10,14,19-20H2,1-2H3,(H,34,36,37);4-7,12-14,17,24,30,34H,9-11,15-16H2,1-2H3,(H,32,35,36);2*1H2;4*1H.

What are the key properties of 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate?

6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate has a molecular weight of 2381.89 g/mol, XLogP of 15.41, 25 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1-methylimidazol-2-yl)ethynyl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-yl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-methyl-1,3-oxazol-5-yl)methyl]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-8-[(5-morpholin-4-ylsulfanyl-1,2-oxazol-4-yl)methyl]-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;6-[2-(oxan-2-yl)ethynyl]-8-[[3-(oxan-4-yl)imidazol-4-yl]methyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;dihydrate is sourced from PubChem (CID 157093058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).