6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one

C₁₂₅H₁₄₁N₂₇O₁₂S₃ — CID 158766278

About 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one

6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158766278) has the molecular formula C₁₂₅H₁₄₁N₂₇O₁₂S₃ and a molecular weight of 2309.88 g/mol. Its IUPAC name is 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158766278
• Molecular Formula: C₁₂₅H₁₄₁N₂₇O₁₂S₃
• Molecular Weight: 2309.88 g/mol
• Exact Mass: 2308.04
• IUPAC Name: 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(C2Cc3ccccc3NS2(=O)=O)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(C2C(=O)c3ccccc3N(C)C2(C)C)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2C)c1=O
• InChI: InChI=1S/C34H41N7O2.C31H32N6O3S.C30H35N7O4S.C30H33N7O3S/c1-6-21(7-2)27-18-22-19-36-33(38-24-14-12-23(13-15-24)37-25-16-17-35-20-25)39-31(22)41(32(27)43)30-29(42)26-10-8-9-11-28(26)40(5)34(30,3)4;1-19(20-8-9-20)26-15-24-18-33-31(34-25-12-10-21(11-13-25)23-6-4-14-32-17-23)35-29(24)37(30(26)38)28-16-22-5-2-3-7-27(22)36-41(28,39)40;1-4-36(5-2)24-16-22-18-32-30(33-23-12-10-20(11-13-23)25-19-31-14-15-41-25)34-28(22)37(29(24)38)27-17-21-8-6-7-9-26(21)42(39,40)35(27)3;1-19(2)20(3)25-16-22-18-32-30(33-23-8-10-24(11-9-23)36-14-12-31-13-15-36)34-28(22)37(29(25)38)27-17-21-6-4-5-7-26(21)41(39,40)35-27/h8-15,18-19,21,25,30,35,37H,6-7,16-17,20H2,1-5H3,(H,36,38,39);2-3,5,7,10-13,15,18,20,23,28,32,36H,1,4,6,8-9,14,16-17H2,(H,33,34,35);6-13,16,18,25,27,31H,4-5,14-15,17,19H2,1-3H3,(H,32,33,34);4-11,16,18-19,27,31,35H,3,12-15,17H2,1-2H3,(H,32,33,34)
• InChIKey: IPHLFYDFMXOUTK-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 465.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2309.88
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

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-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 158766278) is 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(C2Cc3ccccc3NS2(=O)=O)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc2n(C2C(=O)c3ccccc3N(C)C2(C)C)c1=O.CCN(CC)c1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(C2Cc3ccccc3S(=O)(=O)N2C)c1=O.

What is the InChIKey of 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IPHLFYDFMXOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2.C31H32N6O3S.C30H35N7O4S.C30H33N7O3S/c1-6-21(7-2)27-18-22-19-36-33(38-24-14-12-23(13-15-24)37-25-16-17-35-20-25)39-31(22)41(32(27)43)30-29(42)26-10-8-9-11-28(26)40(5)34(30,3)4;1-19(20-8-9-20)26-15-24-18-33-31(34-25-12-10-21(11-13-25)23-6-4-14-32-17-23)35-29(24)37(30(26)38)28-16-22-5-2-3-7-27(22)36-41(28,39)40;1-4-36(5-2)24-16-22-18-32-30(33-23-12-10-20(11-13-23)25-19-31-14-15-41-25)34-28(22)37(29(24)38)27-17-21-8-6-7-9-26(21)42(39,40)35(27)3;1-19(2)20(3)25-16-22-18-32-30(33-23-8-10-24(11-9-23)36-14-12-31-13-15-36)34-28(22)37(29(25)38)27-17-21-6-4-5-7-26(21)41(39,40)35-27/h8-15,18-19,21,25,30,35,37H,6-7,16-17,20H2,1-5H3,(H,36,38,39);2-3,5,7,10-13,15,18,20,23,28,32,36H,1,4,6,8-9,14,16-17H2,(H,33,34,35);6-13,16,18,25,27,31H,4-5,14-15,17,19H2,1-3H3,(H,32,33,34);4-11,16,18-19,27,31,35H,3,12-15,17H2,1-2H3,(H,32,33,34).

What are the key properties of 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2309.88 g/mol, XLogP of 17.85, 27 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclopropylethenyl)-8-(2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothiazin-3-yl)-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(diethylamino)-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)-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-(3-methylbut-1-en-2-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-pentan-3-yl-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158766278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158766278 — identifiers, structure, computed properties (public domain)

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