[4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

C19H24N6OS — CID 170184626

IUPAC[4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
SMILESCSOc1ccc(-c2[nH]nc3nc(N4CCC(C)(CN)CC4)cnc23)cc1
InChIInChI=1S/C19H24N6OS/c1-19(12-20)7-9-25(10-8-19)15-11-21-17-16(23-24-18(17)22-15)13-3-5-14(6-4-13)26-27-2/h3-6,11H,7-10,12,20H2,1-2H3,(H,22,23,24)
InChIKeyGPVWLSHHXDAKBK-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.24
Rot. Bonds5

About [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

[4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (PubChem CID 170184626) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
PubChem CID170184626
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name[4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
SMILESCSOc1ccc(-c2[nH]nc3nc(N4CCC(C)(CN)CC4)cnc23)cc1
InChIInChI=1S/C19H24N6OS/c1-19(12-20)7-9-25(10-8-19)15-11-21-17-16(23-24-18(17)22-15)13-3-5-14(6-4-13)26-27-2/h3-6,11H,7-10,12,20H2,1-2H3,(H,22,23,24)
InChIKeyGPVWLSHHXDAKBK-UHFFFAOYSA-N
XLogP3.24
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
CID 134379135
6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine
CID 159145034
3-[4-(difluoromethyl)phenyl]-6-(4,4-dimethylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazine
CID 157469658
6-(4,4-dimethylpiperidin-1-yl)-3-phenyl-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazine
CID 167568890
4-N-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;dihydrochloride
CID 142484329
1-[3-(5-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 134379003
N'-[6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N'-dimethylethane-1,2-diamine
CID 142484688
1-[1-[3-(3-chloro-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine
CID 166992676
1-[1-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]-N-methylmethanamine
CID 166992559
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 142311724
6-(6-azaspiro[2.5]octan-6-yl)-3-chloro-2H-pyrazolo[3,4-b]pyrazine
CID 178072701
4-methyl-1-[3-[2-methyl-3-(methylamino)phenyl]-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
CID 145413056

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The IUPAC name of [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (CID 170184626) is [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is CSOc1ccc(-c2[nH]nc3nc(N4CCC(C)(CN)CC4)cnc23)cc1.
What is the InChIKey of [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The InChIKey is GPVWLSHHXDAKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-19(12-20)7-9-25(10-8-19)15-11-21-17-16(23-24-18(17)22-15)13-3-5-14(6-4-13)26-27-2/h3-6,11H,7-10,12,20H2,1-2H3,(H,22,23,24).
What are the key properties of [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
[4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine has a molecular weight of 384.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-[3-(4-methylsulfanyloxyphenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 170184626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).