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-piperazin-1-ylanilino)-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-sulfanyl-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

C140H132FN27O5S — CID 158421886

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-piperazin-1-ylanilino)-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-sulfanyl-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

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-piperazin-1-ylanilino)-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-sulfanyl-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 (PubChem CID 158421886) has the molecular formula C140H132FN27O5S and a molecular weight of 2323.84 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-piperazin-1-ylanilino)-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-sulfanyl-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 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-piperazin-1-ylanilino)-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-sulfanyl-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
• PubChem CID: 158421886
• Molecular Formula: C140H132FN27O5S
• Molecular Weight: 2323.84 g/mol
• Exact Mass: 2322.06
• 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-piperazin-1-ylanilino)-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-sulfanyl-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
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(-c3ccccc3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3ccncc3S)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(Cc2ccccc2CCN(C)C)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1Cc1cnccc1-c1ccncc1
• InChI: InChI=1S/C39H42N6O.C36H29FN8O2.C33H31N7OS.C32H30N6O/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;37-32-3-1-2-4-33(32)47-20-12-26-21-27-23-41-36(42-29-5-7-30(8-6-29)44-18-16-39-17-19-44)43-34(27)45(35(26)46)24-28-22-40-15-11-31(28)25-9-13-38-14-10-25;1-22-3-5-24(6-4-22)7-8-25-18-27-19-36-33(37-28-9-10-29(23(2)17-28)39-15-13-34-14-16-39)38-31(27)40(32(25)41)21-26-11-12-35-20-30(26)42;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);1-11,13-15,21-23,39H,16-19,24H2,(H,41,42,43);3-6,9-12,17-20,34,42H,13-16,21H2,1-2H3,(H,36,37,38);3-9,11-12,17,20-21,24H,14-16,18-19H2,1-2H3,(H,34,35,36)
• InChIKey: HAOWEGZSUOLFRH-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 339.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2323.84
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-piperazin-1-ylanilino)-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-sulfanyl-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?

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-piperazin-1-ylanilino)-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-sulfanyl-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 (CID 158421886) 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-piperazin-1-ylanilino)-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-sulfanyl-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.

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-piperazin-1-ylanilino)-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-sulfanyl-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?

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-piperazin-1-ylanilino)-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-sulfanyl-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 is CC1=C(C#Cc2cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3n(-c3ccccc3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3ccncc3S)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(Cc2ccccc2CCN(C)C)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1Cc1cnccc1-c1ccncc1.

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-piperazin-1-ylanilino)-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-sulfanyl-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?

The InChIKey is HAOWEGZSUOLFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O.C36H29FN8O2.C33H31N7OS.C32H30N6O/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;37-32-3-1-2-4-33(32)47-20-12-26-21-27-23-41-36(42-29-5-7-30(8-6-29)44-18-16-39-17-19-44)43-34(27)45(35(26)46)24-28-22-40-15-11-31(28)25-9-13-38-14-10-25;1-22-3-5-24(6-4-22)7-8-25-18-27-19-36-33(37-28-9-10-29(23(2)17-28)39-15-13-34-14-16-39)38-31(27)40(32(25)41)21-26-11-12-35-20-30(26)42;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);1-11,13-15,21-23,39H,16-19,24H2,(H,41,42,43);3-6,9-12,17-20,34,42H,13-16,21H2,1-2H3,(H,36,37,38);3-9,11-12,17,20-21,24H,14-16,18-19H2,1-2H3,(H,34,35,36).

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-piperazin-1-ylanilino)-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-sulfanyl-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?

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-piperazin-1-ylanilino)-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-sulfanyl-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 has a molecular weight of 2323.84 g/mol, XLogP of 21.31, 24 rotatable bonds, 7 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-piperazin-1-ylanilino)-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-sulfanyl-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 is sourced from PubChem (CID 158421886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).