5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C88H112N18O10S3 — CID 158500505

IUPAC5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESC.C.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N(C)C6CCNCC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCCC(N)C6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NCCN6CCOCC6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H32N6O4S.C29H32N6O3S.C28H30N6O3S.2CH4.5H2/c1-19(2)40(37,38)23-6-3-20(4-7-23)25-16-31-28-27(33-25)26(17-32-28)35-18-21-15-22(5-8-24(21)29(35)36)30-9-10-34-11-13-39-14-12-34;1-18(2)39(37,38)23-7-4-19(5-8-23)25-15-31-28-27(33-25)26(16-32-28)35-17-20-14-22(6-9-24(20)29(35)36)34(3)21-10-12-30-13-11-21;1-17(2)38(36,37)22-8-5-18(6-9-22)24-13-30-27-26(32-24)25(14-31-27)34-15-19-12-21(7-10-23(19)28(34)35)33-11-3-4-20(29)16-33;;;;;;;/h3-8,15-17,19,30H,9-14,18H2,1-2H3,(H,31,32);4-9,14-16,18,21,30H,10-13,17H2,1-3H3,(H,31,32);5-10,12-14,17,20H,3-4,11,15-16,29H2,1-2H3,(H,30,31);2*1H4;5*1H
InChIKeyHJVHDOLMCAXEAI-UHFFFAOYSA-N
MW1678.18 g/mol
LogP14.26
Rot. Bonds19

About 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 158500505) has the molecular formula C88H112N18O10S3 and a molecular weight of 1678.18 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID158500505
Molecular FormulaC88H112N18O10S3
Molecular Weight1678.18 g/mol
Exact Mass1676.80
IUPAC Name5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESC.C.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N(C)C6CCNCC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCCC(N)C6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NCCN6CCOCC6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H32N6O4S.C29H32N6O3S.C28H30N6O3S.2CH4.5H2/c1-19(2)40(37,38)23-6-3-20(4-7-23)25-16-31-28-27(33-25)26(17-32-28)35-18-21-15-22(5-8-24(21)29(35)36)30-9-10-34-11-13-39-14-12-34;1-18(2)39(37,38)23-7-4-19(5-8-23)25-15-31-28-27(33-25)26(16-32-28)35-17-20-14-22(6-9-24(20)29(35)36)34(3)21-10-12-30-13-11-21;1-17(2)38(36,37)22-8-5-18(6-9-22)24-13-30-27-26(32-24)25(14-31-27)34-15-19-12-21(7-10-23(19)28(34)35)33-11-3-4-20(29)16-33;;;;;;;/h3-8,15-17,19,30H,9-14,18H2,1-2H3,(H,31,32);4-9,14-16,18,21,30H,10-13,17H2,1-3H3,(H,31,32);5-10,12-14,17,20H,3-4,11,15-16,29H2,1-2H3,(H,30,31);2*1H4;5*1H
InChIKeyHJVHDOLMCAXEAI-UHFFFAOYSA-N
XLogP14.26
TPSA357.09 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.18
LogP ≤ 514.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

N-[4-methyl-3-[2-[4-[6-[2-methyl-5-[(3-methylsulfonylbenzoyl)amino]pyridin-3-yl]-1H-benzimidazol-4-yl]morpholin-2-yl]-4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 130425564
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[(3R)-3-[[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]methyl]morpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]pyridine-4-carboxamide
CID 130425769
3-(difluoromethyl)-N-[4-methyl-3-(4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)phenyl]benzamide;3-(difluoromethyl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)phenyl]benzamide;2-(difluoromethyl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)phenyl]pyridine-4-carboxamide;2-(difluoromethyl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)phenyl]pyridine-4-carboxamide;N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)phenyl]-2-methylsulfonylpyridine-4-carboxamide;N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)phenyl]-4-propyl-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157132519
6-(2-cyanopropan-2-yl)-N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-pyridinyl]pyridazine-4-carboxamide;2-(difluoromethyl)-N-[4-methyl-3-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]-2-methylsulfonylpyridine-4-carboxamide;N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-pyridinyl]-2-methylsulfonylpyridine-4-carboxamide;N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 157569446
1,3-dimethyl-N-[6-methyl-5-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl)-3-pyridinyl]pyrazole-4-carboxamide;1-ethyl-3-methyl-N-[6-methyl-5-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl)-3-pyridinyl]pyrazole-4-carboxamide;N-[4-methyl-3-[4-[(3R)-3-methylmorpholin-4-yl]-1H-imidazo[4,5-c]pyridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(7-morpholin-4-yl-3H-benzimidazol-5-yl)-3-pyridinyl]-3-methylsulfonylbenzamide;N-[4-methyl-3-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 157659753
1,3-dimethyl-N-[6-methyl-5-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl)-3-pyridinyl]pyrazole-4-carboxamide;2,5-dimethyl-N-[6-methyl-5-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl)-3-pyridinyl]pyrazole-3-carboxamide;1-ethyl-3-methyl-N-[6-methyl-5-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl)-3-pyridinyl]pyrazole-4-carboxamide;3-methyl-N-[6-methyl-5-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl)-3-pyridinyl]-1-propan-2-ylpyrazole-4-carboxamide;N-[6-methyl-5-(7-morpholin-4-yl-3H-benzimidazol-5-yl)-3-pyridinyl]-3-methylsulfonylbenzamide;N-[4-methyl-3-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 158658190
Bis(8-benzyl-8-(dimethylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one);bis(8-benzyl-8-(dimethylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one);8-(dimethylamino)-3-[2-(4-fluorophenyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;4-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-3,5-difluorobenzamide;4-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-3-fluorobenzamide;8-(dimethylamino)-8-phenyl-3-(2-pyridin-2-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;bis(8-(dimethylamino)-8-thiophen-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one)
CID 159639226
CID 160656322
CID 160656322
3-anilino-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;2-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-(trifluoromethyl)-1H-imidazole-4-carboxamide;1-(4-methylphenyl)sulfonyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrrole-3-carboxamide;N-[4-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]-2-phenylbenzamide
CID 160933336
3-[[2-(1H-indol-3-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-phenyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propane-2-thione;1-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]phenyl]-2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 161025385
CID 161649423
CID 161649423
8-(dimethylamino)-3-(2,4-dimethylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-(4-fluorophenyl)-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[2-(2-methyl-1-oxo-3H-isoindol-4-yl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[6-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[4-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;2-[8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2-[[5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-methylpyrimidin-4-yl]amino]acetamide;2-[3-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-4-pyridinyl]acetamide
CID 162136151

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 158500505) is 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is C.C.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N(C)C6CCNCC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCCC(N)C6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NCCN6CCOCC6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is HJVHDOLMCAXEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S.C29H32N6O3S.C28H30N6O3S.2CH4.5H2/c1-19(2)40(37,38)23-6-3-20(4-7-23)25-16-31-28-27(33-25)26(17-32-28)35-18-21-15-22(5-8-24(21)29(35)36)30-9-10-34-11-13-39-14-12-34;1-18(2)39(37,38)23-7-4-19(5-8-23)25-15-31-28-27(33-25)26(16-32-28)35-17-20-14-22(6-9-24(20)29(35)36)34(3)21-10-12-30-13-11-21;1-17(2)38(36,37)22-8-5-18(6-9-22)24-13-30-27-26(32-24)25(14-31-27)34-15-19-12-21(7-10-23(19)28(34)35)33-11-3-4-20(29)16-33;;;;;;;/h3-8,15-17,19,30H,9-14,18H2,1-2H3,(H,31,32);4-9,14-16,18,21,30H,10-13,17H2,1-3H3,(H,31,32);5-10,12-14,17,20H,3-4,11,15-16,29H2,1-2H3,(H,30,31);2*1H4;5*1H.
What are the key properties of 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 1678.18 g/mol, XLogP of 14.26, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopiperidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;5-[methyl(piperidin-4-yl)amino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 158500505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).