6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H18N6O2S — CID 156869406

IUPAC6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nc4ccccc4s3)cnc21
InChIInChI=1S/C22H18N6O2S/c1-10-7-8-14(29)11(2)18(10)28-19(23)16(20(24)30)17-21(28)25-9-13(26-17)22-27-12-5-3-4-6-15(12)31-22/h3-9,29H,23H2,1-2H3,(H2,24,30)
InChIKeyRWZIKGGYUGYGJD-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.70
Rot. Bonds3

About 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 156869406) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID156869406
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nc4ccccc4s3)cnc21
InChIInChI=1S/C22H18N6O2S/c1-10-7-8-14(29)11(2)18(10)28-19(23)16(20(24)30)17-21(28)25-9-13(26-17)22-27-12-5-3-4-6-15(12)31-22/h3-9,29H,23H2,1-2H3,(H2,24,30)
InChIKeyRWZIKGGYUGYGJD-UHFFFAOYSA-N
XLogP3.70
TPSA132.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-amino-5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrrolo[2,3-b]pyrazin-7-yl]ethanone
CID 156869502
11-amino-10-(3-hydroxy-2,6-dimethylphenyl)-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-12-carboxamide
CID 169238429
5-amino-3-(5-fluoro-3-pyridinyl)-6-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-c]pyrazole-4-carboxamide
CID 177163686
11-amino-12-(3-hydroxy-2,6-dimethylphenyl)-8-methoxy-5-methyl-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaene-10-carboxamide
CID 178111080
6-amino-7-(3-hydroxy-2,6-dimethylphenyl)-2-methyl-4-(1,3-thiazol-5-yloxy)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 176792247
2-amino-1-(5-hydroxy-2-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 91933866
2-amino-6-(3,6-dihydro-2H-pyran-4-yl)-1-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-3-carboxamide
CID 168731117
2-amino-6-[[1-(aminomethyl)cyclopropyl]methoxy]-1-(3-hydroxy-2,6-dimethylphenyl)-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 171784536
2-amino-6-butan-2-yl-7-fluoro-1-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[3,2-c]pyridine-3-carboxamide
CID 170638022
6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 172625983
5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol
CID 122170230
(2S)-2-aminopropanamide;4-(1,3-benzothiazol-2-yl)-2-methylaniline;hydrochloride
CID 20760355

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 156869406) is 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nc4ccccc4s3)cnc21.
What is the InChIKey of 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is RWZIKGGYUGYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-10-7-8-14(29)11(2)18(10)28-19(23)16(20(24)30)17-21(28)25-9-13(26-17)22-27-12-5-3-4-6-15(12)31-22/h3-9,29H,23H2,1-2H3,(H2,24,30).
What are the key properties of 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1,3-benzothiazol-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 156869406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).