2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-(1-cyclopropylethenyl)-8-[[4-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C129H145ClF3N31O13S4 — CID 160636074

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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160636074) has the molecular formula C129H145ClF3N31O13S4 and a molecular weight of 2558.50 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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160636074
• Molecular Formula: C129H145ClF3N31O13S4
• Molecular Weight: 2558.50 g/mol
• Exact Mass: 2556.02
• 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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)c(F)c3)nc2n(Cc2cncnc2S(=O)CCN(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cnncc2S(=O)(=O)c2ccccc2)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ncccc2S(=O)(=O)C2CCCC2)c1=O.COCCS(=O)(=O)c1ccncc1Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21
• InChI: InChI=1S/C35H37FN8O3S.C34H40FN9O2S.C30H34ClN7O4S.C30H34FN7O4S/c1-21(2)24(5)29-13-25-15-37-35(41-27-11-12-31(30(36)14-27)43-18-22(3)40-23(4)19-43)42-33(25)44(34(29)45)20-26-16-38-39-17-32(26)48(46,47)28-9-7-6-8-10-28;1-22(23-6-7-23)28-15-24-18-37-34(39-26-8-9-30(29(35)16-26)43-12-11-42-10-4-5-27(42)20-43)40-31(24)44(33(28)45)19-25-17-36-21-38-32(25)47(46)14-13-41(2)3;1-2-42-26-16-20-18-34-30(35-21-9-10-25(23(31)17-21)37-14-12-32-13-15-37)36-28(20)38(29(26)39)19-24-27(8-5-11-33-24)43(40,41)22-6-3-4-7-22;1-19-15-33-9-10-37(19)26-6-5-23(14-25(26)31)35-30-34-17-21-13-24(20-3-4-20)29(39)38(28(21)36-30)18-22-16-32-8-7-27(22)43(40,41)12-11-42-2/h6-17,21-23,40H,5,18-20H2,1-4H3,(H,37,41,42);8-9,15-18,21,23,27H,1,4-7,10-14,19-20H2,2-3H3,(H,37,39,40);5,8-11,16-18,22,32H,2-4,6-7,12-15,19H2,1H3,(H,34,35,36);5-8,13-14,16-17,19-20,33H,3-4,9-12,15,18H2,1-2H3,(H,34,35,36)/t22-,23+
• InChIKey: RINZIORRBZMOJF-GQOINVLUSA-N
• XLogP: 16.46
• TPSA: 510.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 39
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2558.50
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160636074) 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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)c(F)c3)nc2n(Cc2cncnc2S(=O)CCN(C)C)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2cnncc2S(=O)(=O)c2ccccc2)c1=O)C(C)C.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ncccc2S(=O)(=O)C2CCCC2)c1=O.COCCS(=O)(=O)c1ccncc1Cn1c(=O)c(C2CC2)cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc21.

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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RINZIORRBZMOJF-GQOINVLUSA-N. The full InChI is InChI=1S/C35H37FN8O3S.C34H40FN9O2S.C30H34ClN7O4S.C30H34FN7O4S/c1-21(2)24(5)29-13-25-15-37-35(41-27-11-12-31(30(36)14-27)43-18-22(3)40-23(4)19-43)42-33(25)44(34(29)45)20-26-16-38-39-17-32(26)48(46,47)28-9-7-6-8-10-28;1-22(23-6-7-23)28-15-24-18-37-34(39-26-8-9-30(29(35)16-26)43-12-11-42-10-4-5-27(42)20-43)40-31(24)44(33(28)45)19-25-17-36-21-38-32(25)47(46)14-13-41(2)3;1-2-42-26-16-20-18-34-30(35-21-9-10-25(23(31)17-21)37-14-12-32-13-15-37)36-28(20)38(29(26)39)19-24-27(8-5-11-33-24)43(40,41)22-6-3-4-7-22;1-19-15-33-9-10-37(19)26-6-5-23(14-25(26)31)35-30-34-17-21-13-24(20-3-4-20)29(39)38(28(21)36-30)18-22-16-32-8-7-27(22)43(40,41)12-11-42-2/h6-17,21-23,40H,5,18-20H2,1-4H3,(H,37,41,42);8-9,15-18,21,23,27H,1,4-7,10-14,19-20H2,2-3H3,(H,37,39,40);5,8-11,16-18,22,32H,2-4,6-7,12-15,19H2,1H3,(H,34,35,36);5-8,13-14,16-17,19-20,33H,3-4,9-12,15,18H2,1-2H3,(H,34,35,36)/t22-,23+;;;.

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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2558.50 g/mol, XLogP of 16.46, 39 rotatable bonds, 7 hydrogen bond donors, and 44 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-[2-(dimethylamino)ethylsulfinyl]pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[5-(benzenesulfonyl)pyridazin-4-yl]methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[(3-cyclopentylsulfonyl-2-pyridinyl)methyl]-6-ethoxypyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[4-(2-methoxyethylsulfonyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160636074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).