5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine

C21H27N7O2S — CID 166983039

IUPAC5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
SMILESCNSc1cc(OC)cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C21H27N7O2S/c1-23-31-18-9-14(8-16(10-18)29-3)19-12-24-20(22)21(26-19)30-17-11-25-28(13-17)15-4-6-27(2)7-5-15/h8-13,15,23H,4-7H2,1-3H3,(H2,22,24)
InChIKeyYQJBPSKZYZMWCE-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.22
Rot. Bonds7

About 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine

5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 166983039) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

Compound Name5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
PubChem CID166983039
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
SMILESCNSc1cc(OC)cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C21H27N7O2S/c1-23-31-18-9-14(8-16(10-18)29-3)19-12-24-20(22)21(26-19)30-17-11-25-28(13-17)15-4-6-27(2)7-5-15/h8-13,15,23H,4-7H2,1-3H3,(H2,22,24)
InChIKeyYQJBPSKZYZMWCE-UHFFFAOYSA-N
XLogP3.22
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
CID 166983140
3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-propan-2-yloxybenzenesulfonamide
CID 166983149
3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-tert-butyl-N-methylbenzenesulfonamide
CID 166982867
1-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]ethanol
CID 166982975
3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-morpholin-4-ylbenzenesulfonamide
CID 166982905
5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine
CID 163216435
3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-methyl-5-(3-methylmorpholin-4-yl)benzenesulfonamide
CID 170351582
3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-methylphenyl]oxan-3-ol
CID 166983071
5-[3,5-dimethyl-4-[[[2-(oxan-4-yl)-3,4-dihydropyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
CID 166982969
[4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-6-(diethylamino)-2-pyridinyl]methyl-methylcarbamic acid
CID 170351690
3-[5-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-3-methyl-2-morpholin-4-ylphenyl]oxolan-3-ol
CID 166983073
(3R)-3-[3-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-5-[(3S)-3-methylmorpholin-4-yl]phenyl]oxolan-3-ol
CID 172675470

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?
The IUPAC name of 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine (CID 166983039) is 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine.
What is the SMILES notation for 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?
The canonical SMILES for 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine is CNSc1cc(OC)cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)c1.
What is the InChIKey of 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?
The InChIKey is YQJBPSKZYZMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-23-31-18-9-14(8-16(10-18)29-3)19-12-24-20(22)21(26-19)30-17-11-25-28(13-17)15-4-6-27(2)7-5-15/h8-13,15,23H,4-7H2,1-3H3,(H2,22,24).
What are the key properties of 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?
5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 441.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 166983039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).