5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine

C17H20N6S — CID 163943791

IUPAC5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
SMILES[H]N=S(=C)(c1ccc(-c2ccc3[nH]nc(N)c3n2)c(C)c1)N1CCC1
InChIInChI=1S/C17H20N6S/c1-11-10-12(24(2,19)23-8-3-9-23)4-5-13(11)14-6-7-15-16(20-14)17(18)22-21-15/h4-7,10,19H,2-3,8-9H2,1H3,(H3,18,21,22)
InChIKeyRTIIHHIHLSLBOD-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.84
Rot. Bonds3

About 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine

5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine (PubChem CID 163943791) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine.

Molecular Properties

Compound Name5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
PubChem CID163943791
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
SMILES[H]N=S(=C)(c1ccc(-c2ccc3[nH]nc(N)c3n2)c(C)c1)N1CCC1
InChIInChI=1S/C17H20N6S/c1-11-10-12(24(2,19)23-8-3-9-23)4-5-13(11)14-6-7-15-16(20-14)17(18)22-21-15/h4-7,10,19H,2-3,8-9H2,1H3,(H3,18,21,22)
InChIKeyRTIIHHIHLSLBOD-UHFFFAOYSA-N
XLogP2.84
TPSA94.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonylpyrrolidin-2-yl]ethanol
CID 134362215
4-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-3-chloro-N-(1,1-dioxothietan-3-yl)benzenesulfonamide
CID 134367193
4-(3-amino-4-methyl-1H-indazol-5-yl)-N-[(1R,2R)-2-hydroxycyclopentyl]-3-methylbenzenesulfonamide
CID 134362114
[1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362223
1-[4-(3-amino-4-methyl-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidine-2-carboxamide
CID 134362219
[1-[4-(3-amino-4-chloro-1H-indazol-5-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 134362385
4-(3-amino-4-methyl-1H-indazol-5-yl)-N-(3-hydroxycyclohexyl)-3-methylbenzenesulfonamide
CID 134362071
4-methyl-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-benzimidazole
CID 103597254
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2030797
4-(3-amino-4-methyl-1H-indazol-5-yl)-N-(3-hydroxy-1-methylcyclobutyl)-3-methylbenzenesulfonamide
CID 134362198
6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methylphenyl]-3-fluoropyridine-2-carbonitrile
CID 134367146
5-(4-methyl-3-pyridinyl)-3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137103136

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The IUPAC name of 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine (CID 163943791) is 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine.
What is the SMILES notation for 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The canonical SMILES for 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine is [H]N=S(=C)(c1ccc(-c2ccc3[nH]nc(N)c3n2)c(C)c1)N1CCC1.
What is the InChIKey of 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The InChIKey is RTIIHHIHLSLBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-11-10-12(24(2,19)23-8-3-9-23)4-5-13(11)14-6-7-15-16(20-14)17(18)22-21-15/h4-7,10,19H,2-3,8-9H2,1H3,(H3,18,21,22).
What are the key properties of 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine has a molecular weight of 340.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azetidin-1-yl-imino-methylidene-λ6-sulfanyl)-2-methylphenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine is sourced from PubChem (CID 163943791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).