2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C158H154Cl3F7N36O7S4 — CID 158276412

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)c(-c2ccc(C3=CCC=N3)cc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CCn1c(=O)c(-c2ccccc2-c2cncs2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CN1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(CC3CC3)c2=O)nc1.CS(=O)(=O)C1CCC(n2c(=O)c(-c3nccn3-c3ccsc3)cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc32)CC1.O=c1c(-c2c(Cl)cc(-c3nccs3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C34H25Cl3F3N7OS.C34H38N8O3S2.C31H30F3N7O.C31H35N7O.C28H26FN7OS/c35-25-16-22(5-6-28(25)46-10-7-41-8-11-46)44-33-43-17-21-13-23(29-26(36)14-20(15-27(29)37)31-42-9-12-49-31)32(48)47(30(21)45-33)18-19-3-1-2-4-24(19)34(38,39)40;1-47(44,45)29-10-8-26(9-11-29)42-31-23(19-30(33(42)43)32-35-13-15-41(32)28-12-18-46-22-28)20-36-34(38-31)37-24-4-6-25(7-5-24)40-17-16-39-14-2-3-27(39)21-40;1-19(2)41-28-22(16-24(29(41)42)20-5-7-21(8-6-20)26-4-3-11-36-26)18-37-30(39-28)38-23-9-10-27(25(17-23)31(32,33)34)40-14-12-35-13-15-40;1-37-14-2-3-28(37)23-8-11-27(33-17-23)26-15-24-18-34-31(36-29(24)38(30(26)39)19-20-4-5-20)35-25-9-6-21(7-10-25)22-12-13-32-16-22;1-2-36-26-18(13-22(27(36)37)20-5-3-4-6-21(20)25-16-31-17-38-25)15-32-28(34-26)33-19-7-8-24(23(29)14-19)35-11-9-30-10-12-35/h1-6,9,12-17,41H,7-8,10-11,18H2,(H,43,44,45);4-7,12-13,15,18-20,22,26-27,29H,2-3,8-11,14,16-17,21H2,1H3,(H,36,37,38);4-11,16-19,35H,3,12-15H2,1-2H3,(H,37,38,39);6-11,15,17-18,20,22,28,32H,2-5,12-14,16,19H2,1H3,(H,34,35,36);3-8,13-17,30H,2,9-12H2,1H3,(H,32,33,34)
InChIKeyGJQVJQOINIGIMP-UHFFFAOYSA-N
MW3036.83 g/mol
LogP29.80
Rot. Bonds33

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]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]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158276412) has the molecular formula C158H154Cl3F7N36O7S4 and a molecular weight of 3036.83 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158276412
Molecular FormulaC158H154Cl3F7N36O7S4
Molecular Weight3036.83 g/mol
Exact Mass3033.06
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)n1c(=O)c(-c2ccc(C3=CCC=N3)cc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CCn1c(=O)c(-c2ccccc2-c2cncs2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CN1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(CC3CC3)c2=O)nc1.CS(=O)(=O)C1CCC(n2c(=O)c(-c3nccn3-c3ccsc3)cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc32)CC1.O=c1c(-c2c(Cl)cc(-c3nccs3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C34H25Cl3F3N7OS.C34H38N8O3S2.C31H30F3N7O.C31H35N7O.C28H26FN7OS/c35-25-16-22(5-6-28(25)46-10-7-41-8-11-46)44-33-43-17-21-13-23(29-26(36)14-20(15-27(29)37)31-42-9-12-49-31)32(48)47(30(21)45-33)18-19-3-1-2-4-24(19)34(38,39)40;1-47(44,45)29-10-8-26(9-11-29)42-31-23(19-30(33(42)43)32-35-13-15-41(32)28-12-18-46-22-28)20-36-34(38-31)37-24-4-6-25(7-5-24)40-17-16-39-14-2-3-27(39)21-40;1-19(2)41-28-22(16-24(29(41)42)20-5-7-21(8-6-20)26-4-3-11-36-26)18-37-30(39-28)38-23-9-10-27(25(17-23)31(32,33)34)40-14-12-35-13-15-40;1-37-14-2-3-28(37)23-8-11-27(33-17-23)26-15-24-18-34-31(36-29(24)38(30(26)39)19-20-4-5-20)35-25-9-6-21(7-10-25)22-12-13-32-16-22;1-2-36-26-18(13-22(27(36)37)20-5-3-4-6-21(20)25-16-31-17-38-25)15-32-28(34-26)33-19-7-8-24(23(29)14-19)35-11-9-30-10-12-35/h1-6,9,12-17,41H,7-8,10-11,18H2,(H,43,44,45);4-7,12-13,15,18-20,22,26-27,29H,2-3,8-11,14,16-17,21H2,1H3,(H,36,37,38);4-11,16-19,35H,3,12-15H2,1-2H3,(H,37,38,39);6-11,15,17-18,20,22,28,32H,2-5,12-14,16,19H2,1H3,(H,34,35,36);3-8,13-17,30H,2,9-12H2,1H3,(H,32,33,34)
InChIKeyGJQVJQOINIGIMP-UHFFFAOYSA-N
XLogP29.80
TPSA469.60 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds33
Heavy Atoms215
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003036.83
LogP ≤ 529.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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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]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]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]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 158276412) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]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]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]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]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)n1c(=O)c(-c2ccc(C3=CCC=N3)cc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.CCn1c(=O)c(-c2ccccc2-c2cncs2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CN1CCCC1c1ccc(-c2cc3cnc(Nc4ccc(C5CCNC5)cc4)nc3n(CC3CC3)c2=O)nc1.CS(=O)(=O)C1CCC(n2c(=O)c(-c3nccn3-c3ccsc3)cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc32)CC1.O=c1c(-c2c(Cl)cc(-c3nccs3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GJQVJQOINIGIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Cl3F3N7OS.C34H38N8O3S2.C31H30F3N7O.C31H35N7O.C28H26FN7OS/c35-25-16-22(5-6-28(25)46-10-7-41-8-11-46)44-33-43-17-21-13-23(29-26(36)14-20(15-27(29)37)31-42-9-12-49-31)32(48)47(30(21)45-33)18-19-3-1-2-4-24(19)34(38,39)40;1-47(44,45)29-10-8-26(9-11-29)42-31-23(19-30(33(42)43)32-35-13-15-41(32)28-12-18-46-22-28)20-36-34(38-31)37-24-4-6-25(7-5-24)40-17-16-39-14-2-3-27(39)21-40;1-19(2)41-28-22(16-24(29(41)42)20-5-7-21(8-6-20)26-4-3-11-36-26)18-37-30(39-28)38-23-9-10-27(25(17-23)31(32,33)34)40-14-12-35-13-15-40;1-37-14-2-3-28(37)23-8-11-27(33-17-23)26-15-24-18-34-31(36-29(24)38(30(26)39)19-20-4-5-20)35-25-9-6-21(7-10-25)22-12-13-32-16-22;1-2-36-26-18(13-22(27(36)37)20-5-3-4-6-21(20)25-16-31-17-38-25)15-32-28(34-26)33-19-7-8-24(23(29)14-19)35-11-9-30-10-12-35/h1-6,9,12-17,41H,7-8,10-11,18H2,(H,43,44,45);4-7,12-13,15,18-20,22,26-27,29H,2-3,8-11,14,16-17,21H2,1H3,(H,36,37,38);4-11,16-19,35H,3,12-15H2,1-2H3,(H,37,38,39);6-11,15,17-18,20,22,28,32H,2-5,12-14,16,19H2,1H3,(H,34,35,36);3-8,13-17,30H,2,9-12H2,1H3,(H,32,33,34).
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]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]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 3036.83 g/mol, XLogP of 29.80, 33 rotatable bonds, 9 hydrogen bond donors, and 46 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]-8-(4-methylsulfonylcyclohexyl)-6-(1-thiophen-3-ylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158276412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).