3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine

C67H73FN18O4S2 — CID 159172322

IUPAC3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine
SMILESCc1cc(C(N)=O)ccc1O.Cc1cc2c(C)nccc2cc1N.Cc1cc2c(N)n[nH]c2cc1O.Cc1cc2c(N)noc2cc1N.Cc1ccc2nc(N)[nH]c2c1.Cc1ccc2sc(N)nc2c1.Cc1ccc2snc(N)c2c1.[H]/N=C(\N)c1cc(C)cc(F)c1
InChIInChI=1S/C11H12N2.C8H9FN2.2C8H9N3O.C8H9N3.2C8H8N2S.C8H9NO2/c1-7-5-10-8(2)13-4-3-9(10)6-11(7)12;1-5-2-6(8(10)11)4-7(9)3-5;1-4-2-5-6(3-7(4)12)10-11-8(5)9;1-4-2-5-7(3-6(4)9)12-11-8(5)10;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-2-3-7-6(4-5)10-8(9)11-7;1-5-2-3-7-6(4-5)8(9)10-11-7;1-5-4-6(8(9)11)2-3-7(5)10/h3-6H,12H2,1-2H3;2-4H,1H3,(H3,10,11);2-3,12H,1H3,(H3,9,10,11);2-3H,9H2,1H3,(H2,10,11);2-4H,1H3,(H3,9,10,11);2*2-4H,1H3,(H2,9,10);2-4,10H,1H3,(H2,9,11)
InChIKeyKLVPYGGUTKGQLM-UHFFFAOYSA-N
MW1277.57 g/mol
LogP12.94
Rot. Bonds2

About 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine

3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine (PubChem CID 159172322) has the molecular formula C67H73FN18O4S2 and a molecular weight of 1277.57 g/mol. Its IUPAC name is 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine.

Molecular Properties

Compound Name3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine
PubChem CID159172322
Molecular FormulaC67H73FN18O4S2
Molecular Weight1277.57 g/mol
Exact Mass1276.55
IUPAC Name3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine
SMILESCc1cc(C(N)=O)ccc1O.Cc1cc2c(C)nccc2cc1N.Cc1cc2c(N)n[nH]c2cc1O.Cc1cc2c(N)noc2cc1N.Cc1ccc2nc(N)[nH]c2c1.Cc1ccc2sc(N)nc2c1.Cc1ccc2snc(N)c2c1.[H]/N=C(\N)c1cc(C)cc(F)c1
InChIInChI=1S/C11H12N2.C8H9FN2.2C8H9N3O.C8H9N3.2C8H8N2S.C8H9NO2/c1-7-5-10-8(2)13-4-3-9(10)6-11(7)12;1-5-2-6(8(10)11)4-7(9)3-5;1-4-2-5-6(3-7(4)12)10-11-8(5)9;1-4-2-5-7(3-6(4)9)12-11-8(5)10;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-2-3-7-6(4-5)10-8(9)11-7;1-5-2-3-7-6(4-5)8(9)10-11-7;1-5-4-6(8(9)11)2-3-7(5)10/h3-6H,12H2,1-2H3;2-4H,1H3,(H3,10,11);2-3,12H,1H3,(H3,9,10,11);2-3H,9H2,1H3,(H2,10,11);2-4H,1H3,(H3,9,10,11);2*2-4H,1H3,(H2,9,10);2-4,10H,1H3,(H2,9,11)
InChIKeyKLVPYGGUTKGQLM-UHFFFAOYSA-N
XLogP12.94
TPSA437.62 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001277.57
LogP ≤ 512.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-methyl-1H-benzimidazole;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-2H-benzotriazole;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;(7-methylnaphthalen-2-yl)methanamine
CID 157483946
6-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,2-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indazole;5-tert-butyl-1H-indole;6-tert-butylquinoxaline
CID 158005789
3-amino-5-methyl-1H-indazol-6-ol;1-amino-7-methylisoquinolin-6-ol;2-chloro-1,4-dimethylbenzene;4-chloro-2,5-dimethylphenol;1-chloro-2-fluoro-4-methylbenzene;1-chloro-3-methylbenzene;6-chloro-3-methylnaphthalen-2-ol;1,2-dichloro-4-methylbenzene;4,5-dichloro-2-methylphenol;3,6-dimethylnaphthalen-2-ol;2,5-dimethylphenol;2-fluoro-1,4-dimethylbenzene;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine;6-methylisoquinolin-3-amine;7-methylisoquinoline-1,6-diamine;3-methylnaphthalen-2-ol
CID 158109488
6-methyl-1H-benzimidazole;5-methyl-1,2-benzothiazol-3-amine;6-methyl-1,2-benzothiazol-3-amine;5-methyl-1,2-benzoxazol-3-amine;6-methyl-1,2-benzoxazol-3-amine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;6-methyl-2,3-dihydroisoindol-1-one;5-methyl-1H-indazol-3-amine;6-methyl-1H-indazol-3-amine;6-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;6-methyl-3H-isoindol-1-amine;5-methyl-1H-pyrazolo[5,4-b]pyridine
CID 158475534
3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine
CID 158743592
1-methyl-10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-c]pyrazole;3-methyl-5-(2-propan-2-yl-1H-imidazol-5-yl)-10-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d]imidazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,2]oxazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,2]thiazole;10-(2-propan-2-yl-1H-imidazol-5-yl)-5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[9,10-d][1,3]thiazole;2-propan-2-yl-5-[5-(2-propan-2-yl-3H-pyrrol-4-yl)phenanthro[10,9-b]thiophen-10-yl]-1H-imidazole
CID 160291951
6-tert-butyl-1H-benzimidazol-2-amine;5-tert-butyl-1,3-benzothiazol-2-amine;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butyl-1,2-benzoxazol-3-amine;6-tert-butylimidazo[1,2-a]pyridin-2-amine;7-tert-butylimidazo[1,2-a]pyridin-2-amine;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;6-tert-butylisoquinolin-1-amine;2-tert-butyl-1,6-naphthyridin-5-amine;3-tert-butyl-1,7-naphthyridin-8-amine;6-tert-butyl-2,7-naphthyridin-1-amine;7-tert-butylquinazolin-4-amine;6-tert-butyl-1,2,3,4-tetrahydroisoquinoline
CID 160773895
2-tert-butyl-1,8a-dihydroimidazo[1,2-a]pyrimidine;6-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,2-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indazole;5-tert-butyl-1H-indole;6-tert-butylquinoxaline;5-tert-butyl-1H-thieno[3,2-d]pyrazole
CID 161452109
6-tert-butyl-1,2-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,2-benzoxazole;2-tert-butyl-1H-imidazo[4,5-b]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-3H-indazole;5-tert-butyl-1H-indole;6-tert-butylquinoxaline;methane
CID 161554520
5-cyclopropyl-4-propan-2-yl-1H-indazole;2,6-dimethyl-7-propan-2-ylindazole;5-methoxy-1-methyl-7-propan-2-ylindazole;6-methoxy-4-propan-2-yl-1H-indazole;6-methyl-1-propan-2-ylindazol-3-amine;1-methyl-4-propan-2-ylindol-2-ol;1-methyl-7-propan-2-ylindol-2-ol;4-propan-2-yl-1H-benzimidazole;4-propan-2-yl-1-benzofuran;7-propan-2-yl-1-benzofuran;4-propan-2-yl-1,2-benzothiazole;7-propan-2-yl-1,2-benzothiazole;7-propan-2-yl-1,3-benzothiazole;4-propan-2-yl-1,2-benzoxazole;7-propan-2-yl-1,2-benzoxazole;1-propan-2-ylisoquinolin-3-amine
CID 167675214

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine?
The IUPAC name of 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine (CID 159172322) is 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine.
What is the SMILES notation for 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine?
The canonical SMILES for 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine is Cc1cc(C(N)=O)ccc1O.Cc1cc2c(C)nccc2cc1N.Cc1cc2c(N)n[nH]c2cc1O.Cc1cc2c(N)noc2cc1N.Cc1ccc2nc(N)[nH]c2c1.Cc1ccc2sc(N)nc2c1.Cc1ccc2snc(N)c2c1.[H]/N=C(\N)c1cc(C)cc(F)c1.
What is the InChIKey of 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine?
The InChIKey is KLVPYGGUTKGQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C8H9FN2.2C8H9N3O.C8H9N3.2C8H8N2S.C8H9NO2/c1-7-5-10-8(2)13-4-3-9(10)6-11(7)12;1-5-2-6(8(10)11)4-7(9)3-5;1-4-2-5-6(3-7(4)12)10-11-8(5)9;1-4-2-5-7(3-6(4)9)12-11-8(5)10;1-5-2-3-6-7(4-5)11-8(9)10-6;1-5-2-3-7-6(4-5)10-8(9)11-7;1-5-2-3-7-6(4-5)8(9)10-11-7;1-5-4-6(8(9)11)2-3-7(5)10/h3-6H,12H2,1-2H3;2-4H,1H3,(H3,10,11);2-3,12H,1H3,(H3,9,10,11);2-3H,9H2,1H3,(H2,10,11);2-4H,1H3,(H3,9,10,11);2*2-4H,1H3,(H2,9,10);2-4,10H,1H3,(H2,9,11).
What are the key properties of 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine?
3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine has a molecular weight of 1277.57 g/mol, XLogP of 12.94, 2 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-1H-indazol-6-ol;1,7-dimethylisoquinolin-6-amine;3-fluoro-5-methylbenzenecarboximidamide;4-hydroxy-3-methylbenzamide;6-methyl-1H-benzimidazol-2-amine;5-methyl-1,2-benzothiazol-3-amine;5-methyl-1,3-benzothiazol-2-amine;5-methyl-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 159172322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).