2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one

C126H132ClF3N26O8S — CID 157095183

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-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)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157095183) has the molecular formula C126H132ClF3N26O8S and a molecular weight of 2263.13 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-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)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157095183
• Molecular Formula: C126H132ClF3N26O8S
• Molecular Weight: 2263.13 g/mol
• Exact Mass: 2261.01
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)c(F)c3)nc2n(C2COc3ccccc3C2=O)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CSc3ccccc3C2)c1=O)C(C)C.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(C4CNc5ccccc5C4=O)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2Cc3ccccc3N(C)C2)c1=O
• InChI: InChI=1S/C34H33FN6O3.C33H37FN6OS.C30H30FN7O2.C29H32ClN7O2/c1-20(21-8-9-21)26-15-22-17-36-34(37-23-10-11-28(27(35)16-23)40-14-13-39-12-4-5-24(39)18-40)38-32(22)41(33(26)43)29-19-44-30-7-3-2-6-25(30)31(29)42;1-19(2)22(5)27-13-24-15-35-33(37-25-10-11-29(28(34)14-25)39-16-20(3)36-21(4)17-39)38-31(24)40(32(27)41)26-12-23-8-6-7-9-30(23)42-18-26;1-17-14-32-10-11-37(17)25-9-8-20(13-23(25)31)35-30-34-15-19-12-22(18-6-7-18)29(40)38(28(19)36-30)26-16-33-24-5-3-2-4-21(24)27(26)39;1-3-39-26-15-20-17-32-29(33-21-8-9-25(23(30)16-21)36-12-10-31-11-13-36)34-27(20)37(28(26)38)22-14-19-6-4-5-7-24(19)35(2)18-22/h2-3,6-7,10-11,15-17,21,24,29H,1,4-5,8-9,12-14,18-19H2,(H,36,37,38);6-11,13-15,19-21,26,36H,5,12,16-18H2,1-4H3,(H,35,37,38);2-5,8-9,12-13,15,17-18,26,32-33H,6-7,10-11,14,16H2,1H3,(H,34,35,36);4-9,15-17,22,31H,3,10-14,18H2,1-2H3,(H,32,33,34)/t;20-,21+,26?
• InChIKey: AFCXVTGQUOXEFL-SHUIRXDZSA-N
• XLogP: 20.05
• TPSA: 359.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.13
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-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)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 157095183) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-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)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-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)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)c(F)c3)nc2n(C2COc3ccccc3C2=O)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(C2CSc3ccccc3C2)c1=O)C(C)C.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(C4CNc5ccccc5C4=O)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2Cc3ccccc3N(C)C2)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AFCXVTGQUOXEFL-SHUIRXDZSA-N. The full InChI is InChI=1S/C34H33FN6O3.C33H37FN6OS.C30H30FN7O2.C29H32ClN7O2/c1-20(21-8-9-21)26-15-22-17-36-34(37-23-10-11-28(27(35)16-23)40-14-13-39-12-4-5-24(39)18-40)38-32(22)41(33(26)43)29-19-44-30-7-3-2-6-25(30)31(29)42;1-19(2)22(5)27-13-24-15-35-33(37-25-10-11-29(28(34)14-25)39-16-20(3)36-21(4)17-39)38-31(24)40(32(27)41)26-12-23-8-6-7-9-30(23)42-18-26;1-17-14-32-10-11-37(17)25-9-8-20(13-23(25)31)35-30-34-15-19-12-22(18-6-7-18)29(40)38(28(19)36-30)26-16-33-24-5-3-2-4-21(24)27(26)39;1-3-39-26-15-20-17-32-29(33-21-8-9-25(23(30)16-21)36-12-10-31-11-13-36)34-27(20)37(28(26)38)22-14-19-6-4-5-7-24(19)35(2)18-22/h2-3,6-7,10-11,15-17,21,24,29H,1,4-5,8-9,12-14,18-19H2,(H,36,37,38);6-11,13-15,19-21,26,36H,5,12,16-18H2,1-4H3,(H,35,37,38);2-5,8-9,12-13,15,17-18,26,32-33H,6-7,10-11,14,16H2,1H3,(H,34,35,36);4-9,15-17,22,31H,3,10-14,18H2,1-2H3,(H,32,33,34)/t;20-,21+,26?;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-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)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2263.13 g/mol, XLogP of 20.05, 23 rotatable bonds, 8 hydrogen bond donors, and 35 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)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-(4-oxo-2,3-dihydrochromen-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-(4-oxo-2,3-dihydro-1H-quinolin-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-(3,4-dihydro-2H-thiochromen-3-yl)-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157095183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).