8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

C142H148FN27O7S — CID 160930063

About 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate

8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (PubChem CID 160930063) has the molecular formula C142H148FN27O7S and a molecular weight of 2395.99 g/mol. Its IUPAC name is 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• PubChem CID: 160930063
• Molecular Formula: C142H148FN27O7S
• Molecular Weight: 2395.99 g/mol
• Exact Mass: 2394.18
• IUPAC Name: 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(-c3ccccc3)c2=O)N=CC1.CN1CCN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5cnccc5-c5ccncc5)c4n3)cc2)CC1.CSc1cnccc1Cn1c(=O)c(C#Cc2ccc(C)cc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(Cc2ccccc2CCN(C)C)c1=O.O.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C39H42N6O.C37H31FN8O2.C34H33N7OS.C32H30N6O.2H2O.4H2/c1-28-10-5-6-11-29(28)15-16-32-24-35-25-40-39(41-36-19-17-31(18-20-36)33-14-9-22-44(4)26-33)42-37(35)45(38(32)46)27-34-13-8-7-12-30(34)21-23-43(2)3;1-44-17-19-45(20-18-44)31-8-6-30(7-9-31)42-37-41-24-28-22-27(13-21-48-34-5-3-2-4-33(34)38)36(47)46(35(28)43-37)25-29-23-40-16-12-32(29)26-10-14-39-15-11-26;1-23-4-6-25(7-5-23)8-9-26-19-28-20-37-34(38-29-10-11-30(24(2)18-29)40-16-14-35-15-17-40)39-32(28)41(33(26)42)22-27-12-13-36-21-31(27)43-3;1-22-14-17-33-29(22)13-10-25-20-26-21-34-32(36-30(26)38(31(25)39)28-6-4-3-5-7-28)35-27-11-8-23(9-12-27)24-15-18-37(2)19-16-24;;;;;;/h5-8,10-13,17-20,24-25,33H,9,14,21-23,26-27H2,1-4H3,(H,40,41,42);2-12,14-16,22-24H,17-20,25H2,1H3,(H,41,42,43);4-7,10-13,18-21,35H,14-17,22H2,1-3H3,(H,37,38,39);3-9,11-12,17,20-21,24H,14-16,18-19H2,1-2H3,(H,34,35,36);2*1H2;4*1H
• InChIKey: YVZMBVVMTKTZTF-UHFFFAOYSA-N
• XLogP: 21.42
• TPSA: 393.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2395.99
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

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 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The IUPAC name of 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate (CID 160930063) is 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate.

What is the SMILES notation for 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The canonical SMILES for 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(-c3ccccc3)c2=O)N=CC1.CN1CCN(c2ccc(Nc3ncc4cc(C#COc5ccccc5F)c(=O)n(Cc5cnccc5-c5ccncc5)c4n3)cc2)CC1.CSc1cnccc1Cn1c(=O)c(C#Cc2ccc(C)cc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc21.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(Cc2ccccc2CCN(C)C)c1=O.O.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

The InChIKey is YVZMBVVMTKTZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O.C37H31FN8O2.C34H33N7OS.C32H30N6O.2H2O.4H2/c1-28-10-5-6-11-29(28)15-16-32-24-35-25-40-39(41-36-19-17-31(18-20-36)33-14-9-22-44(4)26-33)42-37(35)45(38(32)46)27-34-13-8-7-12-30(34)21-23-43(2)3;1-44-17-19-45(20-18-44)31-8-6-30(7-9-31)42-37-41-24-28-22-27(13-21-48-34-5-3-2-4-33(34)38)36(47)46(35(28)43-37)25-29-23-40-16-12-32(29)26-10-14-39-15-11-26;1-23-4-6-25(7-5-23)8-9-26-19-28-20-37-34(38-29-10-11-30(24(2)18-29)40-16-14-35-15-17-40)39-32(28)41(33(26)42)22-27-12-13-36-21-31(27)43-3;1-22-14-17-33-29(22)13-10-25-20-26-21-34-32(36-30(26)38(31(25)39)28-6-4-3-5-7-28)35-27-11-8-23(9-12-27)24-15-18-37(2)19-16-24;;;;;;/h5-8,10-13,17-20,24-25,33H,9,14,21-23,26-27H2,1-4H3,(H,40,41,42);2-12,14-16,22-24H,17-20,25H2,1H3,(H,41,42,43);4-7,10-13,18-21,35H,14-17,22H2,1-3H3,(H,37,38,39);3-9,11-12,17,20-21,24H,14-16,18-19H2,1-2H3,(H,34,35,36);2*1H2;4*1H.

What are the key properties of 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate?

8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate has a molecular weight of 2395.99 g/mol, XLogP of 21.42, 25 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-[2-(dimethylamino)ethyl]phenyl]methyl]-6-[2-(2-methylphenyl)ethynyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-pyridin-4-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-methylsulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate is sourced from PubChem (CID 160930063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).