tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane

C114H138F8N26O10S4 — CID 158209835

IUPACtert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane
SMILESC.C.C.C.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(C)CC4)ncc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(CC)CC4)ccc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(CC)CC4)ncc32)c1F.CN(c1ccc2c(n1)c(-c1cncnc1)cn2-c1c(F)ccc(CS(=O)(=O)C2CC2)c1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36F2N6O4S.C27H30F2N6O2S.C26H29F2N7O2S.C25H27F2N7O2S.4CH4/c1-32(2,3)44-31(41)39-13-11-22(12-14-39)38(4)27-10-9-26-29(37-27)24(21-15-35-19-36-16-21)17-40(26)30-25(33)8-5-20(28(30)34)18-45(42,43)23-6-7-23;1-3-13-38(36,37)17-19-5-6-22(28)27(25(19)29)35-16-21(20-14-30-18-31-15-20)26-23(35)7-8-24(32-26)34-11-9-33(4-2)10-12-34;1-3-11-38(36,37)16-18-5-6-21(27)25(23(18)28)35-15-20(19-12-29-17-30-13-19)24-22(35)14-31-26(32-24)34-9-7-33(4-2)8-10-34;1-3-10-37(35,36)15-17-4-5-20(26)24(22(17)27)34-14-19(18-11-28-16-29-12-18)23-21(34)13-30-25(31-23)33-8-6-32(2)7-9-33;;;;/h5,8-10,15-17,19,22-23H,6-7,11-14,18H2,1-4H3;5-8,14-16,18H,3-4,9-13,17H2,1-2H3;5-6,12-15,17H,3-4,7-11,16H2,1-2H3;4-5,11-14,16H,3,6-10,15H2,1-2H3;4*1H4
InChIKeyGBYAQECBXYFZLF-UHFFFAOYSA-N
MW2312.78 g/mol
LogP19.30
Rot. Bonds30

About tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane

tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane (PubChem CID 158209835) has the molecular formula C114H138F8N26O10S4 and a molecular weight of 2312.78 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane.

Molecular Properties

Compound Nametert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane
PubChem CID158209835
Molecular FormulaC114H138F8N26O10S4
Molecular Weight2312.78 g/mol
Exact Mass2310.98
IUPAC Nametert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane
SMILESC.C.C.C.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(C)CC4)ncc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(CC)CC4)ccc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(CC)CC4)ncc32)c1F.CN(c1ccc2c(n1)c(-c1cncnc1)cn2-c1c(F)ccc(CS(=O)(=O)C2CC2)c1F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H36F2N6O4S.C27H30F2N6O2S.C26H29F2N7O2S.C25H27F2N7O2S.4CH4/c1-32(2,3)44-31(41)39-13-11-22(12-14-39)38(4)27-10-9-26-29(37-27)24(21-15-35-19-36-16-21)17-40(26)30-25(33)8-5-20(28(30)34)18-45(42,43)23-6-7-23;1-3-13-38(36,37)17-19-5-6-22(28)27(25(19)29)35-16-21(20-14-30-18-31-15-20)26-23(35)7-8-24(32-26)34-11-9-33(4-2)10-12-34;1-3-11-38(36,37)16-18-5-6-21(27)25(23(18)28)35-15-20(19-12-29-17-30-13-19)24-22(35)14-31-26(32-24)34-9-7-33(4-2)8-10-34;1-3-10-37(35,36)15-17-4-5-20(26)24(22(17)27)34-14-19(18-11-28-16-29-12-18)23-21(34)13-30-25(31-23)33-8-6-32(2)7-9-33;;;;/h5,8-10,15-17,19,22-23H,6-7,11-14,18H2,1-4H3;5-8,14-16,18H,3-4,9-13,17H2,1-2H3;5-6,12-15,17H,3-4,7-11,16H2,1-2H3;4-5,11-14,16H,3,6-10,15H2,1-2H3;4*1H4
InChIKeyGBYAQECBXYFZLF-UHFFFAOYSA-N
XLogP19.30
TPSA388.96 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002312.78
LogP ≤ 519.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Analyze tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane with MolForge

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Related Compounds

Tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate
CID 149557429
4-Ethylsulfinyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;8-ethylsulfonyl-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine
CID 157151031
8-[(4,4-Difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethylimidazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 158257238
Tert-butyl 4-[[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate
CID 158342233
tert-butyl 2-[[2-(2-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]sulfamoyl]acetate;6-(2-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine;2-cyclopropyl-6-fluoro-3-[4-(sulfamoylamino)-6-[4-(trifluoromethyl)anilino]-2-pyridinyl]imidazo[1,2-a]pyridine;N-(oxomethylidene)sulfamoyl chloride
CID 162038559
5-Cyclopropyl-3-ethylsulfonyl-2-[1-methyl-5-[1,2,3,3,3-pentafluoro-2-(trifluoromethyl)propyl]imidazol-2-yl]pyridine;3-ethylsulfonyl-5-(2-fluorophenyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine;3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine;3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-5-pyridin-2-ylpyridine
CID 164024407
Tert-butyl 4-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-(5-ethyl-3-pyridinyl)pyrrolo[3,2-b]pyridin-5-yl]piperazine-1-carboxylate
CID 157649682
1-[4-[4-Fluoro-2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone;1-[4-[4-fluoro-2-[2-(4-methylsulfonylpiperidin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 87073407
2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-7H-purin-8-one;tert-butyl 2-(benzimidazol-1-yl)-9-(1,1-dioxothian-4-yl)-8-oxopurine-7-carboxylate;tert-butyl 2-(benzimidazol-1-yl)-8-oxo-9-(thian-4-yl)purine-7-carboxylate
CID 157138519
tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
CID 157394118
1-[3-(cyclopropylmethylsulfonylmethyl)-2,6-difluorophenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;1-[3-(cyclopropylmethylsulfonylmethyl)-2,6-difluorophenyl]-5-(4-methylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[3-(cyclopropylmethylsulfonylmethyl)-2,6-difluorophenyl]-N-methyl-N-piperidin-4-yl-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-amine;1-[2,6-difluoro-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-5-(4-methylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;methane
CID 157548515
Tert-butyl 4-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-(5-ethyl-3-pyridinyl)pyrrolo[3,2-b]pyridin-5-yl]piperazine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-(5-ethyl-3-pyridinyl)-5-[4-(2-methoxyethyl)piperazin-1-yl]pyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-(5-ethyl-3-pyridinyl)-5-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridine;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-3-(5-ethyl-3-pyridinyl)-5-piperidin-1-ylpyrrolo[3,2-b]pyridine
CID 157649678

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane?
The IUPAC name of tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane (CID 158209835) is tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane.
What is the SMILES notation for tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane?
The canonical SMILES for tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane is C.C.C.C.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(C)CC4)ncc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(CC)CC4)ccc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N4CCN(CC)CC4)ncc32)c1F.CN(c1ccc2c(n1)c(-c1cncnc1)cn2-c1c(F)ccc(CS(=O)(=O)C2CC2)c1F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane?
The InChIKey is GBYAQECBXYFZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O4S.C27H30F2N6O2S.C26H29F2N7O2S.C25H27F2N7O2S.4CH4/c1-32(2,3)44-31(41)39-13-11-22(12-14-39)38(4)27-10-9-26-29(37-27)24(21-15-35-19-36-16-21)17-40(26)30-25(33)8-5-20(28(30)34)18-45(42,43)23-6-7-23;1-3-13-38(36,37)17-19-5-6-22(28)27(25(19)29)35-16-21(20-14-30-18-31-15-20)26-23(35)7-8-24(32-26)34-11-9-33(4-2)10-12-34;1-3-11-38(36,37)16-18-5-6-21(27)25(23(18)28)35-15-20(19-12-29-17-30-13-19)24-22(35)14-31-26(32-24)34-9-7-33(4-2)8-10-34;1-3-10-37(35,36)15-17-4-5-20(26)24(22(17)27)34-14-19(18-11-28-16-29-12-18)23-21(34)13-30-25(31-23)33-8-6-32(2)7-9-33;;;;/h5,8-10,15-17,19,22-23H,6-7,11-14,18H2,1-4H3;5-8,14-16,18H,3-4,9-13,17H2,1-2H3;5-6,12-15,17H,3-4,7-11,16H2,1-2H3;4-5,11-14,16H,3,6-10,15H2,1-2H3;4*1H4.
What are the key properties of tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane?
tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane has a molecular weight of 2312.78 g/mol, XLogP of 19.30, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[3-(cyclopropylsulfonylmethyl)-2,6-difluorophenyl]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-5-yl]-methylamino]piperidine-1-carboxylate;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-5-(4-ethylpiperazin-1-yl)-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-ethylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;5-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)-7-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidine;methane is sourced from PubChem (CID 158209835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).