5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen

C87H108N18O9S3 — CID 157241472

IUPAC5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N(C)CCCN(C)C)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCC(N(C)C)CC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CC[C@@H](CN)C6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H34N6O3S.C29H34N6O3S.C28H30N6O3S.5H2/c1-19(2)40(38,39)24-8-5-20(6-9-24)26-16-31-29-28(33-26)27(17-32-29)36-18-21-15-23(7-10-25(21)30(36)37)35-13-11-22(12-14-35)34(3)4;1-19(2)39(37,38)23-10-7-20(8-11-23)25-16-30-28-27(32-25)26(17-31-28)35-18-21-15-22(9-12-24(21)29(35)36)34(5)14-6-13-33(3)4;1-17(2)38(36,37)22-6-3-19(4-7-22)24-13-30-27-26(32-24)25(14-31-27)34-16-20-11-21(5-8-23(20)28(34)35)33-10-9-18(12-29)15-33;;;;;/h5-10,15-17,19,22H,11-14,18H2,1-4H3,(H,31,32);7-12,15-17,19H,6,13-14,18H2,1-5H3,(H,30,31);3-8,11,13-14,17-18H,9-10,12,15-16,29H2,1-2H3,(H,30,31);5*1H/t;;18-;;;;;/m..0...../s1
InChIKeyAVGOSURQFPFABM-CAKMCEGRSA-N
MW1646.14 g/mol
LogP13.84
Rot. Bonds21

About 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen

5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen (PubChem CID 157241472) has the molecular formula C87H108N18O9S3 and a molecular weight of 1646.14 g/mol. Its IUPAC name is 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen.

Molecular Properties

Compound Name5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen
PubChem CID157241472
Molecular FormulaC87H108N18O9S3
Molecular Weight1646.14 g/mol
Exact Mass1644.77
IUPAC Name5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N(C)CCCN(C)C)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCC(N(C)C)CC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CC[C@@H](CN)C6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C30H34N6O3S.C29H34N6O3S.C28H30N6O3S.5H2/c1-19(2)40(38,39)24-8-5-20(6-9-24)26-16-31-29-28(33-26)27(17-32-29)36-18-21-15-23(7-10-25(21)30(36)37)35-13-11-22(12-14-35)34(3)4;1-19(2)39(37,38)23-10-7-20(8-11-23)25-16-30-28-27(32-25)26(17-31-28)35-18-21-15-22(9-12-24(21)29(35)36)34(5)14-6-13-33(3)4;1-17(2)38(36,37)22-6-3-19(4-7-22)24-13-30-27-26(32-24)25(14-31-27)34-16-20-11-21(5-8-23(20)28(34)35)33-10-9-18(12-29)15-33;;;;;/h5-10,15-17,19,22H,11-14,18H2,1-4H3,(H,31,32);7-12,15-17,19H,6,13-14,18H2,1-5H3,(H,30,31);3-8,11,13-14,17-18H,9-10,12,15-16,29H2,1-2H3,(H,30,31);5*1H/t;;18-;;;;;/m..0...../s1
InChIKeyAVGOSURQFPFABM-CAKMCEGRSA-N
XLogP13.84
TPSA330.28 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001646.14
LogP ≤ 513.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-5-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide;N-[3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 157737440
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;(3Z)-N,N-dimethyl-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-5-sulfonamide
CID 159727378
N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;N-[(4-ethylsulfonylphenyl)methyl]-1-(piperidin-4-ylmethyl)-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 159877667
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
4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide;N-[5-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;4-(4-fluorophenyl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-8-yl)amino]phenyl]-2-methylsulfonyl-1H-imidazole-5-carboxamide;5-(4-fluorophenyl)-1-methyl-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-methylsulfonylimidazole-4-carboxamide
CID 161884361
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-[4-[[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 170378154
2-[2-(4-piperidin-3-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143551
5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143559
5-(2-aminoethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143568
5-(3-aminopyrrolidin-1-yl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143585
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143595
2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143601

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen?
The IUPAC name of 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen (CID 157241472) is 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen.
What is the SMILES notation for 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen?
The canonical SMILES for 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N(C)CCCN(C)C)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCC(N(C)C)CC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CC[C@@H](CN)C6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen?
The InChIKey is AVGOSURQFPFABM-CAKMCEGRSA-N. The full InChI is InChI=1S/C30H34N6O3S.C29H34N6O3S.C28H30N6O3S.5H2/c1-19(2)40(38,39)24-8-5-20(6-9-24)26-16-31-29-28(33-26)27(17-32-29)36-18-21-15-23(7-10-25(21)30(36)37)35-13-11-22(12-14-35)34(3)4;1-19(2)39(37,38)23-10-7-20(8-11-23)25-16-30-28-27(32-25)26(17-31-28)35-18-21-15-22(9-12-24(21)29(35)36)34(5)14-6-13-33(3)4;1-17(2)38(36,37)22-6-3-19(4-7-22)24-13-30-27-26(32-24)25(14-31-27)34-16-20-11-21(5-8-23(20)28(34)35)33-10-9-18(12-29)15-33;;;;;/h5-10,15-17,19,22H,11-14,18H2,1-4H3,(H,31,32);7-12,15-17,19H,6,13-14,18H2,1-5H3,(H,30,31);3-8,11,13-14,17-18H,9-10,12,15-16,29H2,1-2H3,(H,30,31);5*1H/t;;18-;;;;;/m..0...../s1.
What are the key properties of 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen?
5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen has a molecular weight of 1646.14 g/mol, XLogP of 13.84, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-[3-(dimethylamino)propyl-methylamino]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen is sourced from PubChem (CID 157241472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).