6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine

C109H110F8N22O2 — CID 157251708

IUPAC6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cc3ccccc3o2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccc(C(C)(C)C)cc2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cnn(C)c2)c1F.COc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C)c2F)cc1
InChIInChI=1S/C30H33F2N5.C28H25F2N5O.C27H27F2N5O.C24H25F2N7/c1-16-17-5-7-18(8-6-17)25(16)35-29-24(32)26(19-9-11-20(12-10-19)30(2,3)4)36-28(37-29)23-15-34-27-22(23)13-21(31)14-33-27;1-14-15-6-8-16(9-7-15)24(14)33-28-23(30)25(22-10-17-4-2-3-5-21(17)36-22)34-27(35-28)20-13-32-26-19(20)11-18(29)12-31-26;1-14-15-3-5-16(6-4-15)23(14)32-27-22(29)24(17-7-9-19(35-2)10-8-17)33-26(34-27)21-13-31-25-20(21)11-18(28)12-30-25;1-12-13-3-5-14(6-4-13)20(12)30-24-19(26)21(15-8-29-33(2)11-15)31-23(32-24)18-10-28-22-17(18)7-16(25)9-27-22/h9-18,25H,5-8H2,1-4H3,(H,33,34)(H,35,36,37);2-5,10-16,24H,6-9H2,1H3,(H,31,32)(H,33,34,35);7-16,23H,3-6H2,1-2H3,(H,30,31)(H,32,33,34);7-14,20H,3-6H2,1-2H3,(H,27,28)(H,30,31,32)
InChIKeyAWKOFFKKMAIQAP-UHFFFAOYSA-N
MW1912.21 g/mol
LogP25.59
Rot. Bonds17

About 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine

6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 157251708) has the molecular formula C109H110F8N22O2 and a molecular weight of 1912.21 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
PubChem CID157251708
Molecular FormulaC109H110F8N22O2
Molecular Weight1912.21 g/mol
Exact Mass1910.91
IUPAC Name6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cc3ccccc3o2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccc(C(C)(C)C)cc2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cnn(C)c2)c1F.COc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C)c2F)cc1
InChIInChI=1S/C30H33F2N5.C28H25F2N5O.C27H27F2N5O.C24H25F2N7/c1-16-17-5-7-18(8-6-17)25(16)35-29-24(32)26(19-9-11-20(12-10-19)30(2,3)4)36-28(37-29)23-15-34-27-22(23)13-21(31)14-33-27;1-14-15-6-8-16(9-7-15)24(14)33-28-23(30)25(22-10-17-4-2-3-5-21(17)36-22)34-27(35-28)20-13-32-26-19(20)11-18(29)12-31-26;1-14-15-3-5-16(6-4-15)23(14)32-27-22(29)24(17-7-9-19(35-2)10-8-17)33-26(34-27)21-13-31-25-20(21)11-18(28)12-30-25;1-12-13-3-5-14(6-4-13)20(12)30-24-19(26)21(15-8-29-33(2)11-15)31-23(32-24)18-10-28-22-17(18)7-16(25)9-27-22/h9-18,25H,5-8H2,1-4H3,(H,33,34)(H,35,36,37);2-5,10-16,24H,6-9H2,1H3,(H,31,32)(H,33,34,35);7-16,23H,3-6H2,1-2H3,(H,30,31)(H,32,33,34);7-14,20H,3-6H2,1-2H3,(H,27,28)(H,30,31,32)
InChIKeyAWKOFFKKMAIQAP-UHFFFAOYSA-N
XLogP25.59
TPSA306.15 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001912.21
LogP ≤ 525.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine with MolForge

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Related Compounds

5-[5-(3-acetyl-4-fluorophenyl)-6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]-2-fluorobenzamide;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroinden-1-one;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one
CID 157769858
5-[5-(3-acetyl-4-fluorophenyl)-6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]-2-fluorobenzamide;(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroinden-1-one;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroinden-5-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one;methane
CID 157969504
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(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
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1,2-difluoro-4-propan-2-ylbenzene;1,4-di(propan-2-yl)pyrazole;1-ethyl-4-propan-2-ylpyrazole;2-fluoro-3-methyl-5-propan-2-ylpyridine;3-fluoro-5-propan-2-ylpyridine;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;2-methoxy-4-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;3-methoxy-4-propan-2-ylpyridine;3-methoxy-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyrimidine;1-methyl-4-propan-2-ylpyrazole;bis(2-methyl-4-propan-2-ylpyridine);2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-(2-methylpropyl)-4-propan-2-ylpyrazole;3-propan-2-ylfuran;4-propan-2-yl-1-propylpyrazole;4-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159038926
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
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CID 159168857
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CID 159454013
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-one;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
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8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-(1H-isoindol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-(2-methyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-phenyl-8-[7-(trifluoromethyl)-1H-isoindol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 159854684

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine (CID 157251708) is 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cc3ccccc3o2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccc(C(C)(C)C)cc2)c1F.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2cnn(C)c2)c1F.COc1ccc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C)c2F)cc1.
What is the InChIKey of 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is AWKOFFKKMAIQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5.C28H25F2N5O.C27H27F2N5O.C24H25F2N7/c1-16-17-5-7-18(8-6-17)25(16)35-29-24(32)26(19-9-11-20(12-10-19)30(2,3)4)36-28(37-29)23-15-34-27-22(23)13-21(31)14-33-27;1-14-15-6-8-16(9-7-15)24(14)33-28-23(30)25(22-10-17-4-2-3-5-21(17)36-22)34-27(35-28)20-13-32-26-19(20)11-18(29)12-31-26;1-14-15-3-5-16(6-4-15)23(14)32-27-22(29)24(17-7-9-19(35-2)10-8-17)33-26(34-27)21-13-31-25-20(21)11-18(28)12-30-25;1-12-13-3-5-14(6-4-13)20(12)30-24-19(26)21(15-8-29-33(2)11-15)31-23(32-24)18-10-28-22-17(18)7-16(25)9-27-22/h9-18,25H,5-8H2,1-4H3,(H,33,34)(H,35,36,37);2-5,10-16,24H,6-9H2,1H3,(H,31,32)(H,33,34,35);7-16,23H,3-6H2,1-2H3,(H,30,31)(H,32,33,34);7-14,20H,3-6H2,1-2H3,(H,27,28)(H,30,31,32).
What are the key properties of 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 1912.21 g/mol, XLogP of 25.59, 17 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;6-(4-tert-butylphenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4-methoxyphenyl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrimidin-4-amine;5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 157251708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).