2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one

C126H132ClF2N27O11S3 — CID 158369263

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158369263) has the molecular formula C126H132ClF2N27O11S3 and a molecular weight of 2370.27 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158369263
• Molecular Formula: C126H132ClF2N27O11S3
• Molecular Weight: 2370.27 g/mol
• Exact Mass: 2367.94
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C2C(=O)c3ccccc3N(C)C2(C)C)c1=O.C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(C2Cc3ccccc3N(C)S2(=O)=O)c1=O)C1CC1.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(C4C(=O)c5ccccc5SC4(C)C)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2Cc3ccccc3S(=O)(=O)N2C)c1=O
• InChI: InChI=1S/C34H37N7O3S.C32H32FN7O2.C32H33FN6O2S.C28H30ClN7O4S/c1-22(23-9-10-23)29-18-25-20-35-34(36-26-11-13-27(14-12-26)40-17-16-39-15-5-7-28(39)21-40)37-32(25)41(33(29)42)31-19-24-6-3-4-8-30(24)38(2)45(31,43)44;1-6-20-15-21-17-35-31(36-22-11-12-26(24(33)16-22)39-14-13-34-19(2)18-39)37-29(21)40(30(20)42)28-27(41)23-9-7-8-10-25(23)38(5)32(28,3)4;1-18-16-34-12-13-38(18)25-11-10-21(15-24(25)33)36-31-35-17-20-14-23(19-8-9-19)30(41)39(29(20)37-31)28-27(40)22-6-4-5-7-26(22)42-32(28,2)3;1-3-40-23-14-19-17-31-28(32-20-8-9-22(21(29)16-20)35-12-10-30-11-13-35)33-26(19)36(27(23)37)25-15-18-6-4-5-7-24(18)41(38,39)34(25)2/h3-4,6,8,11-14,18,20,23,28,31H,1,5,7,9-10,15-17,19,21H2,2H3,(H,35,36,37);1,7-12,15-17,19,28,34H,13-14,18H2,2-5H3,(H,35,36,37);4-7,10-11,14-15,17-19,28,34H,8-9,12-13,16H2,1-3H3,(H,35,36,37);4-9,14,16-17,25,30H,3,10-13,15H2,1-2H3,(H,31,32,33)
• InChIKey: GUKJIFMIADJDJI-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 412.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.27
LogP ≤ 5	17.90
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 158369263) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)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 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(C2C(=O)c3ccccc3N(C)C2(C)C)c1=O.C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(C2Cc3ccccc3N(C)S2(=O)=O)c1=O)C1CC1.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(C4C(=O)c5ccccc5SC4(C)C)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2Cc3ccccc3S(=O)(=O)N2C)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GUKJIFMIADJDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3S.C32H32FN7O2.C32H33FN6O2S.C28H30ClN7O4S/c1-22(23-9-10-23)29-18-25-20-35-34(36-26-11-13-27(14-12-26)40-17-16-39-15-5-7-28(39)21-40)37-32(25)41(33(29)42)31-19-24-6-3-4-8-30(24)38(2)45(31,43)44;1-6-20-15-21-17-35-31(36-22-11-12-26(24(33)16-22)39-14-13-34-19(2)18-39)37-29(21)40(30(20)42)28-27(41)23-9-7-8-10-25(23)38(5)32(28,3)4;1-18-16-34-12-13-38(18)25-11-10-21(15-24(25)33)36-31-35-17-20-14-23(19-8-9-19)30(41)39(29(20)37-31)28-27(40)22-6-4-5-7-26(22)42-32(28,2)3;1-3-40-23-14-19-17-31-28(32-20-8-9-22(21(29)16-20)35-12-10-30-11-13-35)33-26(19)36(27(23)37)25-15-18-6-4-5-7-24(18)41(38,39)34(25)2/h3-4,6,8,11-14,18,20,23,28,31H,1,5,7,9-10,15-17,19,21H2,2H3,(H,35,36,37);1,7-12,15-17,19,28,34H,13-14,18H2,2-5H3,(H,35,36,37);4-7,10-11,14-15,17-19,28,34H,8-9,12-13,16H2,1-3H3,(H,35,36,37);4-9,14,16-17,25,30H,3,10-13,15H2,1-2H3,(H,31,32,33).

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2370.27 g/mol, XLogP of 17.90, 21 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(1-cyclopropylethenyl)-8-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(2-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-(2,2-dimethyl-4-oxo-3H-thiochromen-3-yl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,2,2-trimethyl-4-oxo-3H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158369263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).