5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C81H102N18O9S3 — CID 160823126

IUPAC5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CC[C@H](N)C6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NC6CCCNC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NC6CNC6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H30N6O3S.C27H28N6O3S.C26H26N6O3S.9H2/c1-17(2)38(36,37)22-8-5-18(6-9-22)24-14-30-27-26(33-24)25(15-31-27)34-16-19-12-20(7-10-23(19)28(34)35)32-21-4-3-11-29-13-21;1-16(2)37(35,36)21-6-3-17(4-7-21)23-12-29-26-25(31-23)24(13-30-26)33-14-18-11-20(5-8-22(18)27(33)34)32-10-9-19(28)15-32;1-15(2)36(34,35)20-6-3-16(4-7-20)22-12-28-25-24(31-22)23(13-29-25)32-14-17-9-18(30-19-10-27-11-19)5-8-21(17)26(32)33;;;;;;;;;/h5-10,12,14-15,17,21,29,32H,3-4,11,13,16H2,1-2H3,(H,30,31);3-8,11-13,16,19H,9-10,14-15,28H2,1-2H3,(H,29,30);3-9,12-13,15,19,27,30H,10-11,14H2,1-2H3,(H,28,29);9*1H/t;19-;;;;;;;;;;/m.0........../s1
InChIKeySFUPXJQZSQYQQJ-KOILFYHYSA-N
MW1568.02 g/mol
LogP13.20
Rot. Bonds17

About 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 160823126) has the molecular formula C81H102N18O9S3 and a molecular weight of 1568.02 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID160823126
Molecular FormulaC81H102N18O9S3
Molecular Weight1568.02 g/mol
Exact Mass1566.72
IUPAC Name5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CC[C@H](N)C6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NC6CCCNC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NC6CNC6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H30N6O3S.C27H28N6O3S.C26H26N6O3S.9H2/c1-17(2)38(36,37)22-8-5-18(6-9-22)24-14-30-27-26(33-24)25(15-31-27)34-16-19-12-20(7-10-23(19)28(34)35)32-21-4-3-11-29-13-21;1-16(2)37(35,36)21-6-3-17(4-7-21)23-12-29-26-25(31-23)24(13-30-26)33-14-18-11-20(5-8-22(18)27(33)34)32-10-9-19(28)15-32;1-15(2)36(34,35)20-6-3-16(4-7-20)22-12-28-25-24(31-22)23(13-29-25)32-14-17-9-18(30-19-10-27-11-19)5-8-21(17)26(32)33;;;;;;;;;/h5-10,12,14-15,17,21,29,32H,3-4,11,13,16H2,1-2H3,(H,30,31);3-8,11-13,16,19H,9-10,14-15,28H2,1-2H3,(H,29,30);3-9,12-13,15,19,27,30H,10-11,14H2,1-2H3,(H,28,29);9*1H/t;19-;;;;;;;;;;/m.0........../s1
InChIKeySFUPXJQZSQYQQJ-KOILFYHYSA-N
XLogP13.20
TPSA365.44 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001568.02
LogP ≤ 513.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-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

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
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-[3-[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]azetidin-1-yl]isoindole-1,3-dione
CID 169257552
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-[4-[3-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]azetidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 169257642
2-(2,6-Dioxopiperidin-3-yl)-5-fluoro-6-[3-[4-[4-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-1-yl]piperidin-1-yl]azetidin-1-yl]isoindole-1,3-dione
CID 169257868
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
5-(piperidin-3-ylmethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
CID 71143605

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 160823126) is 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-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-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CC[C@H](N)C6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NC6CCCNC6)ccc5C4=O)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NC6CNC6)ccc5C4=O)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is SFUPXJQZSQYQQJ-KOILFYHYSA-N. The full InChI is InChI=1S/C28H30N6O3S.C27H28N6O3S.C26H26N6O3S.9H2/c1-17(2)38(36,37)22-8-5-18(6-9-22)24-14-30-27-26(33-24)25(15-31-27)34-16-19-12-20(7-10-23(19)28(34)35)32-21-4-3-11-29-13-21;1-16(2)37(35,36)21-6-3-17(4-7-21)23-12-29-26-25(31-23)24(13-30-26)33-14-18-11-20(5-8-22(18)27(33)34)32-10-9-19(28)15-32;1-15(2)36(34,35)20-6-3-16(4-7-20)22-12-28-25-24(31-22)23(13-29-25)32-14-17-9-18(30-19-10-27-11-19)5-8-21(17)26(32)33;;;;;;;;;/h5-10,12,14-15,17,21,29,32H,3-4,11,13,16H2,1-2H3,(H,30,31);3-8,11-13,16,19H,9-10,14-15,28H2,1-2H3,(H,29,30);3-9,12-13,15,19,27,30H,10-11,14H2,1-2H3,(H,28,29);9*1H/t;19-;;;;;;;;;;/m.0........../s1.
What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 1568.02 g/mol, XLogP of 13.20, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopyrrolidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;5-(azetidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;molecular hydrogen;5-(piperidin-3-ylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 160823126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).