6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C121H127N25O13S3 — CID 159610768

About 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159610768) has the molecular formula C121H127N25O13S3 and a molecular weight of 2235.71 g/mol. Its IUPAC name is 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159610768
• Molecular Formula: C121H127N25O13S3
• Molecular Weight: 2235.71 g/mol
• Exact Mass: 2233.92
• IUPAC Name: 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(C2Cc3ccccc3CS2(=O)=O)c1=O.C=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2C(=O)c3ccccc3N(C)C2(C)C)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2)c1=O.CN1CCCC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(C5Cc6ccccc6NS5(=O)=O)c4n3)cc2)C1
• InChI: InChI=1S/C35H39N7O2.C30H32N6O3S.C28H31N7O4S.C28H25N5O4S/c1-22(23-10-11-23)28-20-24-21-36-34(37-25-12-14-26(15-13-25)41-18-16-39(4)17-19-41)38-32(24)42(33(28)44)31-30(43)27-8-6-7-9-29(27)40(5)35(31,2)3;1-35-14-4-6-22(18-35)19-10-12-24(13-11-19)32-30-31-17-23-15-25(20-8-9-20)29(37)36(28(23)33-30)27-16-21-5-2-3-7-26(21)34-40(27,38)39;1-3-39-23-16-20-18-29-28(30-21-8-10-22(11-9-21)34-14-12-33(2)13-15-34)31-26(20)35(27(23)36)25-17-19-6-4-5-7-24(19)40(37,38)32-25;1-2-18-13-22-15-30-28(31-23-9-7-19(8-10-23)24-16-29-11-12-37-24)32-26(22)33(27(18)34)25-14-20-5-3-4-6-21(20)17-38(25,35)36/h6-9,12-15,20-21,23,31H,1,10-11,16-19H2,2-5H3,(H,36,37,38);2-3,5,7,10-13,15,17,20,22,27,34H,4,6,8-9,14,16,18H2,1H3,(H,31,32,33);4-11,16,18,25,32H,3,12-15,17H2,1-2H3,(H,29,30,31);1,3-10,13,15,24-25,29H,11-12,14,16-17H2,(H,30,31,32)
• InChIKey: MMQWYHCNPFKNSA-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 432.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2235.71
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 159610768) is 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(C2Cc3ccccc3CS2(=O)=O)c1=O.C=C(c1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2C(=O)c3ccccc3N(C)C2(C)C)c1=O)C1CC1.CCOc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2)c1=O.CN1CCCC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(C5Cc6ccccc6NS5(=O)=O)c4n3)cc2)C1.

What is the InChIKey of 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MMQWYHCNPFKNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O2.C30H32N6O3S.C28H31N7O4S.C28H25N5O4S/c1-22(23-10-11-23)28-20-24-21-36-34(37-25-12-14-26(15-13-25)41-18-16-39(4)17-19-41)38-32(24)42(33(28)44)31-30(43)27-8-6-7-9-29(27)40(5)35(31,2)3;1-35-14-4-6-22(18-35)19-10-12-24(13-11-19)32-30-31-17-23-15-25(20-8-9-20)29(37)36(28(23)33-30)27-16-21-5-2-3-7-26(21)34-40(27,38)39;1-3-39-23-16-20-18-29-28(30-21-8-10-22(11-9-21)34-14-12-33(2)13-15-34)31-26(20)35(27(23)36)25-17-19-6-4-5-7-24(19)40(37,38)32-25;1-2-18-13-22-15-30-28(31-23-9-7-19(8-10-23)24-16-29-11-12-37-24)32-26(22)33(27(18)34)25-14-20-5-3-4-6-21(20)17-38(25,35)36/h6-9,12-15,20-21,23,31H,1,10-11,16-19H2,2-5H3,(H,36,37,38);2-3,5,7,10-13,15,17,20,22,27,34H,4,6,8-9,14,16,18H2,1H3,(H,31,32,33);4-11,16,18,25,32H,3,12-15,17H2,1-2H3,(H,29,30,31);1,3-10,13,15,24-25,29H,11-12,14,16-17H2,(H,30,31,32).

What are the key properties of 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2235.71 g/mol, XLogP of 15.65, 21 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(1-cyclopropylethenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(2,2-dioxo-3,4-dihydro-1H-isothiochromen-3-yl)-6-ethynyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-3-yl)-6-ethoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159610768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).