6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

C140H147N33O7S — CID 158307138

About 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158307138) has the molecular formula C140H147N33O7S and a molecular weight of 2436.01 g/mol. Its IUPAC name is 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158307138
• Molecular Formula: C140H147N33O7S
• Molecular Weight: 2436.01 g/mol
• Exact Mass: 2434.19
• IUPAC Name: 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2nnn(C)c2-c2nccs2)c1=O)C1CCOCC1.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5nccnc5C5CCNC5)c4n3)cc2)CC1.CN1CCCC(c2ccc(Nc3ncc4cc(C(=O)c5ccccc5)c(=O)n(Cc5cccnc5C5=CCCC5)c4n3)cc2)C1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccn(C)c2-c2ccncc2)c1=O
• InChI: InChI=1S/C37H36N6O2.C36H36N8O2.C35H39N9O.C32H36N10O2S/c1-42-20-8-14-28(23-42)25-15-17-31(18-16-25)40-37-39-22-30-21-32(34(44)27-11-3-2-4-12-27)36(45)43(35(30)41-37)24-29-13-7-19-38-33(29)26-9-5-6-10-26;1-25-6-4-5-7-31(25)46-32-22-28-23-38-36(39-29-8-10-30(11-9-29)43-20-18-41(2)19-21-43)40-34(28)44(35(32)45)24-27-14-17-42(3)33(27)26-12-15-37-16-13-26;1-42-18-13-25(14-19-42)24-8-10-28(11-9-24)40-35-39-22-27-20-31(43(2)29-6-4-3-5-7-29)34(45)44(33(27)41-35)23-30-32(38-17-16-37-30)26-12-15-36-21-26;1-20-16-24(4-5-27(20)41-11-8-33-9-12-41)36-32-35-18-23-17-25(21(2)22-6-13-44-14-7-22)31(43)42(29(23)37-32)19-26-28(40(3)39-38-26)30-34-10-15-45-30/h2-4,7,9,11-13,15-19,21-22,28H,5-6,8,10,14,20,23-24H2,1H3,(H,39,40,41);4-17,22-23H,18-21,24H2,1-3H3,(H,38,39,40);3-11,16-17,20,22,25-26,36H,12-15,18-19,21,23H2,1-2H3,(H,39,40,41);4-5,10,15-18,22,33H,2,6-9,11-14,19H2,1,3H3,(H,35,36,37)
• InChIKey: GNFGYKZRGQWONY-UHFFFAOYSA-N
• XLogP: 21.44
• TPSA: 418.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2436.01
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (CID 158307138) is 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2nnn(C)c2-c2nccs2)c1=O)C1CCOCC1.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5nccnc5C5CCNC5)c4n3)cc2)CC1.CN1CCCC(c2ccc(Nc3ncc4cc(C(=O)c5ccccc5)c(=O)n(Cc5cccnc5C5=CCCC5)c4n3)cc2)C1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccn(C)c2-c2ccncc2)c1=O.

What is the InChIKey of 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GNFGYKZRGQWONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O2.C36H36N8O2.C35H39N9O.C32H36N10O2S/c1-42-20-8-14-28(23-42)25-15-17-31(18-16-25)40-37-39-22-30-21-32(34(44)27-11-3-2-4-12-27)36(45)43(35(30)41-37)24-29-13-7-19-38-33(29)26-9-5-6-10-26;1-25-6-4-5-7-31(25)46-32-22-28-23-38-36(39-29-8-10-30(11-9-29)43-20-18-41(2)19-21-43)40-34(28)44(35(32)45)24-27-14-17-42(3)33(27)26-12-15-37-16-13-26;1-42-18-13-25(14-19-42)24-8-10-28(11-9-24)40-35-39-22-27-20-31(43(2)29-6-4-3-5-7-29)34(45)44(33(27)41-35)23-30-32(38-17-16-37-30)26-12-15-36-21-26;1-20-16-24(4-5-27(20)41-11-8-33-9-12-41)36-32-35-18-23-17-25(21(2)22-6-13-44-14-7-22)31(43)42(29(23)37-32)19-26-28(40(3)39-38-26)30-34-10-15-45-30/h2-4,7,9,11-13,15-19,21-22,28H,5-6,8,10,14,20,23-24H2,1H3,(H,39,40,41);4-17,22-23H,18-21,24H2,1-3H3,(H,38,39,40);3-11,16-17,20,22,25-26,36H,12-15,18-19,21,23H2,1-2H3,(H,39,40,41);4-5,10,15-18,22,33H,2,6-9,11-14,19H2,1,3H3,(H,35,36,37).

What are the key properties of 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2436.01 g/mol, XLogP of 21.44, 32 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzoyl-8-[[2-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]-8-[(3-pyrrolidin-3-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(1-methyl-2-pyridin-4-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-8-[[1-methyl-5-(1,3-thiazol-2-yl)triazol-4-yl]methyl]-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158307138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).