8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C135H139N25O14S4 — CID 159791283

About 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159791283) has the molecular formula C135H139N25O14S4 and a molecular weight of 2464.03 g/mol. Its IUPAC name is 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159791283
• Molecular Formula: C135H139N25O14S4
• Molecular Weight: 2464.03 g/mol
• Exact Mass: 2461.98
• IUPAC Name: 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1ccccc1)c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(C2Cc3ccccc3CS2(=O)=O)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(C5Cc6ccccc6NS5(=O)=O)c4n3)cc2)CC1.CN1CCCCC1c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)C2)c1=O.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2)c1=O
• InChI: InChI=1S/C36H35N5O3S.C34H35N7O3S.C33H33N7O4S.C32H36N6O4S/c1-24(25-9-4-3-5-10-25)32-19-30-21-37-36(38-31-16-14-26(15-17-31)28-13-8-18-40(2)22-28)39-34(30)41(35(32)42)33-20-27-11-6-7-12-29(27)23-45(33,43)44;1-39-18-16-24(17-19-39)23-12-14-27(15-13-23)36-34-35-22-26-20-30(40(2)28-9-4-3-5-10-28)33(42)41(32(26)37-34)31-21-25-8-6-7-11-29(25)38-45(31,43)44;1-22-7-3-5-9-27(22)44-28-19-24-21-34-33(35-25-11-13-26(14-12-25)39-17-15-38(2)16-18-39)36-31(24)40(32(28)41)30-20-23-8-4-6-10-29(23)45(42,43)37-30;1-37-14-5-4-7-27(37)26-17-23-18-34-32(35-24-11-9-21(10-12-24)28-19-33-13-15-42-28)36-30(23)38(31(26)39)25-16-22-6-2-3-8-29(22)43(40,41)20-25/h3-7,9-12,14-17,19,21,28,33H,1,8,13,18,20,22-23H2,2H3,(H,37,38,39);3-15,20,22,24,31,38H,16-19,21H2,1-2H3,(H,35,36,37);3-14,19,21,30,37H,15-18,20H2,1-2H3,(H,34,35,36);2-3,6,8-12,17-18,25,27-28,33H,4-5,7,13-16,19-20H2,1H3,(H,34,35,36)
• InChIKey: NIPAKBMFWBAVFO-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 449.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2464.03
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 159791283) is 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is C=C(c1ccccc1)c1cc2cnc(Nc3ccc(C4CCCN(C)C4)cc3)nc2n(C2Cc3ccccc3CS2(=O)=O)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(C5Cc6ccccc6NS5(=O)=O)c4n3)cc2)CC1.CN1CCCCC1c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)C2)c1=O.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2)c1=O.

What is the InChIKey of 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NIPAKBMFWBAVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O3S.C34H35N7O3S.C33H33N7O4S.C32H36N6O4S/c1-24(25-9-4-3-5-10-25)32-19-30-21-37-36(38-31-16-14-26(15-17-31)28-13-8-18-40(2)22-28)39-34(30)41(35(32)42)33-20-27-11-6-7-12-29(27)23-45(33,43)44;1-39-18-16-24(17-19-39)23-12-14-27(15-13-23)36-34-35-22-26-20-30(40(2)28-9-4-3-5-10-28)33(42)41(32(26)37-34)31-21-25-8-6-7-11-29(25)38-45(31,43)44;1-22-7-3-5-9-27(22)44-28-19-24-21-34-33(35-25-11-13-26(14-12-25)39-17-15-38(2)16-18-39)36-31(24)40(32(28)41)30-20-23-8-4-6-10-29(23)45(42,43)37-30;1-37-14-5-4-7-27(37)26-17-23-18-34-32(35-24-11-9-21(10-12-24)28-19-33-13-15-42-28)36-30(23)38(31(26)39)25-16-22-6-2-3-8-29(22)43(40,41)20-25/h3-7,9-12,14-17,19,21,28,33H,1,8,13,18,20,22-23H2,2H3,(H,37,38,39);3-15,20,22,24,31,38H,16-19,21H2,1-2H3,(H,35,36,37);3-14,19,21,30,37H,15-18,20H2,1-2H3,(H,34,35,36);2-3,6,8-12,17-18,25,27-28,33H,4-5,7,13-16,19-20H2,1H3,(H,34,35,36).

What are the key properties of 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2464.03 g/mol, XLogP of 20.03, 23 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(1-phenylethenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-6-(N-methylanilino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-(2-methylphenoxy)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-thiochromen-3-yl)-6-(1-methylpiperidin-2-yl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159791283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).