4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea

C75H79N17O9S3 — CID 157495527

IUPAC4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)Nc4ccccc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CC[C@@H](N)C5)cc4)c3n2)cc1
InChIInChI=1S/C27H30N6O3S.C26H28N6O3S.C22H21N5O3S/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33;1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32;1-14(2)31(29,30)17-10-8-15(9-11-17)18-12-23-21-20(26-18)19(13-24-21)27-22(28)25-16-6-4-3-5-7-16/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34);3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33);3-14H,1-2H3,(H,23,24)(H2,25,27,28)/t20-;19-;/m01./s1
InChIKeyBXUCZFPTAPUPMO-JQZOAPGASA-N
MW1458.77 g/mol
LogP12.03
Rot. Bonds17

About 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea

4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea (PubChem CID 157495527) has the molecular formula C75H79N17O9S3 and a molecular weight of 1458.77 g/mol. Its IUPAC name is 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea.

Molecular Properties

Compound Name4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea
PubChem CID157495527
Molecular FormulaC75H79N17O9S3
Molecular Weight1458.77 g/mol
Exact Mass1457.54
IUPAC Name4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)Nc4ccccc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CC[C@@H](N)C5)cc4)c3n2)cc1
InChIInChI=1S/C27H30N6O3S.C26H28N6O3S.C22H21N5O3S/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33;1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32;1-14(2)31(29,30)17-10-8-15(9-11-17)18-12-23-21-20(26-18)19(13-24-21)27-22(28)25-16-6-4-3-5-7-16/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34);3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33);3-14H,1-2H3,(H,23,24)(H2,25,27,28)/t20-;19-;/m01./s1
InChIKeyBXUCZFPTAPUPMO-JQZOAPGASA-N
XLogP12.03
TPSA384.98 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001458.77
LogP ≤ 512.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea with MolForge

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Related Compounds

2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 71217006
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
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
7-(2-ethylanilino)-2-(1H-imidazol-5-yl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;7-(2-ethylanilino)-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 173154182
1-N,4-N-bis[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 461782
N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
CID 67311172
N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67380628
N-[[2-(benzenesulfonyl)cyclohexyl]-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide;N-[(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67380629
[(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone
CID 71128225
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea?
The IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea (CID 157495527) is 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea.
What is the SMILES notation for 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea?
The canonical SMILES for 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)Nc4ccccc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CC[C@@H](N)C5)cc4)c3n2)cc1.
What is the InChIKey of 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea?
The InChIKey is BXUCZFPTAPUPMO-JQZOAPGASA-N. The full InChI is InChI=1S/C27H30N6O3S.C26H28N6O3S.C22H21N5O3S/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33;1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32;1-14(2)31(29,30)17-10-8-15(9-11-17)18-12-23-21-20(26-18)19(13-24-21)27-22(28)25-16-6-4-3-5-7-16/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34);3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33);3-14H,1-2H3,(H,23,24)(H2,25,27,28)/t20-;19-;/m01./s1.
What are the key properties of 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea?
4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea has a molecular weight of 1458.77 g/mol, XLogP of 12.03, 17 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea is sourced from PubChem (CID 157495527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).