2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C139H134Cl5F10N29O12S6 — CID 158574641

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=S(=O)(CC(F)(F)F)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CC(=O)N3CCCC3)c2=O)c(Cl)c1.C=S(c1ccccc1)c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3nccs3)c2=O)c(Cl)c1.CN(C)CCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(-c3nccs3)c2=O)c(Cl)c1.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(S(=O)(=O)c6ccccc6)cc5C(F)(F)F)c(=O)n(CC(=O)CC5CCOCC5)c4n3)cc2F)C[C@H](C)N1
InChIInChI=1S/C40H40F4N6O5S.C36H33ClN8OS2.C33H31Cl2F6N7O3S.C30H30Cl2N8O3S2/c1-24-21-49(22-25(2)46-24)36-11-8-28(18-35(36)41)47-39-45-20-27-17-33(38(52)50(37(27)48-39)23-29(51)16-26-12-14-55-15-13-26)32-10-9-31(19-34(32)40(42,43)44)56(53,54)30-6-4-3-5-7-30;1-48(28-7-3-2-4-8-28)29-19-31(37)33(39-21-29)30-18-24-20-40-36(42-34(24)45(35(30)46)23-32-38-13-17-47-32)41-25-9-11-26(12-10-25)44-16-15-43-14-5-6-27(43)22-44;1-52(51,18-32(36,37)38)21-14-24(34)28(25(35)15-21)22-12-19-16-43-31(45-29(19)48(30(22)50)17-27(49)47-8-2-3-9-47)44-20-4-5-26(23(13-20)33(39,40)41)46-10-6-42-7-11-46;1-38(2)12-14-45(42,43)21-4-5-22(24(31)17-21)23-15-19-18-35-29(37-27(19)40(28(23)41)30-34-9-13-44-30)36-20-3-6-26(25(32)16-20)39-10-7-33-8-11-39/h3-11,17-20,24-26,46H,12-16,21-23H2,1-2H3,(H,45,47,48);2-4,7-13,17-21,27H,1,5-6,14-16,22-23H2,(H,40,41,42);4-5,12-16,42H,1-3,6-11,17-18H2,(H,43,44,45);3-6,9,13,15-18,33H,7-8,10-12,14H2,1-2H3,(H,35,36,37)/t24-,25+;;;
InChIKeyHSMXDISPMRMDDK-ROSICBMRSA-N
MW2962.44 g/mol
LogP24.82
Rot. Bonds35

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158574641) has the molecular formula C139H134Cl5F10N29O12S6 and a molecular weight of 2962.44 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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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]-6-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158574641
Molecular FormulaC139H134Cl5F10N29O12S6
Molecular Weight2962.44 g/mol
Exact Mass2957.74
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESC=S(=O)(CC(F)(F)F)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CC(=O)N3CCCC3)c2=O)c(Cl)c1.C=S(c1ccccc1)c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3nccs3)c2=O)c(Cl)c1.CN(C)CCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(-c3nccs3)c2=O)c(Cl)c1.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(S(=O)(=O)c6ccccc6)cc5C(F)(F)F)c(=O)n(CC(=O)CC5CCOCC5)c4n3)cc2F)C[C@H](C)N1
InChIInChI=1S/C40H40F4N6O5S.C36H33ClN8OS2.C33H31Cl2F6N7O3S.C30H30Cl2N8O3S2/c1-24-21-49(22-25(2)46-24)36-11-8-28(18-35(36)41)47-39-45-20-27-17-33(38(52)50(37(27)48-39)23-29(51)16-26-12-14-55-15-13-26)32-10-9-31(19-34(32)40(42,43)44)56(53,54)30-6-4-3-5-7-30;1-48(28-7-3-2-4-8-28)29-19-31(37)33(39-21-29)30-18-24-20-40-36(42-34(24)45(35(30)46)23-32-38-13-17-47-32)41-25-9-11-26(12-10-25)44-16-15-43-14-5-6-27(43)22-44;1-52(51,18-32(36,37)38)21-14-24(34)28(25(35)15-21)22-12-19-16-43-31(45-29(19)48(30(22)50)17-27(49)47-8-2-3-9-47)44-20-4-5-26(23(13-20)33(39,40)41)46-10-6-42-7-11-46;1-38(2)12-14-45(42,43)21-4-5-22(24(31)17-21)23-15-19-18-35-29(37-27(19)40(28(23)41)30-34-9-13-44-30)36-20-3-6-26(25(32)16-20)39-10-7-33-8-11-39/h3-11,17-20,24-26,46H,12-16,21-23H2,1-2H3,(H,45,47,48);2-4,7-13,17-21,27H,1,5-6,14-16,22-23H2,(H,40,41,42);4-5,12-16,42H,1-3,6-11,17-18H2,(H,43,44,45);3-6,9,13,15-18,33H,7-8,10-12,14H2,1-2H3,(H,35,36,37)/t24-,25+;;;
InChIKeyHSMXDISPMRMDDK-ROSICBMRSA-N
XLogP24.82
TPSA465.40 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds35
Heavy Atoms201
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002962.44
LogP ≤ 524.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 158574641) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CC(=O)N3CCCC3)c2=O)c(Cl)c1.C=S(c1ccccc1)c1cnc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3nccs3)c2=O)c(Cl)c1.CN(C)CCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(-c3nccs3)c2=O)c(Cl)c1.C[C@@H]1CN(c2ccc(Nc3ncc4cc(-c5ccc(S(=O)(=O)c6ccccc6)cc5C(F)(F)F)c(=O)n(CC(=O)CC5CCOCC5)c4n3)cc2F)C[C@H](C)N1.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HSMXDISPMRMDDK-ROSICBMRSA-N. The full InChI is InChI=1S/C40H40F4N6O5S.C36H33ClN8OS2.C33H31Cl2F6N7O3S.C30H30Cl2N8O3S2/c1-24-21-49(22-25(2)46-24)36-11-8-28(18-35(36)41)47-39-45-20-27-17-33(38(52)50(37(27)48-39)23-29(51)16-26-12-14-55-15-13-26)32-10-9-31(19-34(32)40(42,43)44)56(53,54)30-6-4-3-5-7-30;1-48(28-7-3-2-4-8-28)29-19-31(37)33(39-21-29)30-18-24-20-40-36(42-34(24)45(35(30)46)23-32-38-13-17-47-32)41-25-9-11-26(12-10-25)44-16-15-43-14-5-6-27(43)22-44;1-52(51,18-32(36,37)38)21-14-24(34)28(25(35)15-21)22-12-19-16-43-31(45-29(19)48(30(22)50)17-27(49)47-8-2-3-9-47)44-20-4-5-26(23(13-20)33(39,40)41)46-10-6-42-7-11-46;1-38(2)12-14-45(42,43)21-4-5-22(24(31)17-21)23-15-19-18-35-29(37-27(19)40(28(23)41)30-34-9-13-44-30)36-20-3-6-26(25(32)16-20)39-10-7-33-8-11-39/h3-11,17-20,24-26,46H,12-16,21-23H2,1-2H3,(H,45,47,48);2-4,7-13,17-21,27H,1,5-6,14-16,22-23H2,(H,40,41,42);4-5,12-16,42H,1-3,6-11,17-18H2,(H,43,44,45);3-6,9,13,15-18,33H,7-8,10-12,14H2,1-2H3,(H,35,36,37)/t24-,25+;;;.
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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2962.44 g/mol, XLogP of 24.82, 35 rotatable bonds, 7 hydrogen bond donors, and 42 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-[3-chloro-5-[methylidene(phenyl)-λ4-sulfanyl]-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[4-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-[3-(oxan-4-yl)-2-oxopropyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[2-(dimethylamino)ethylsulfonyl]phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]phenyl]-8-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158574641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).