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

C21H28N8OS — CID 166983140

IUPAC5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
SMILESCNSc1cc(NC)cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C21H28N8OS/c1-23-15-8-14(9-18(10-15)31-24-2)19-12-25-20(22)21(27-19)30-17-11-26-29(13-17)16-4-6-28(3)7-5-16/h8-13,16,23-24H,4-7H2,1-3H3,(H2,22,25)
InChIKeyUEXAUCIYBRSADP-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.25
Rot. Bonds7

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

5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 166983140) has the molecular formula C21H28N8OS and a molecular weight of 440.58 g/mol. Its IUPAC name is 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

Compound Name5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
PubChem CID166983140
Molecular FormulaC21H28N8OS
Molecular Weight440.58 g/mol
Exact Mass440.21
IUPAC Name5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
SMILESCNSc1cc(NC)cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C21H28N8OS/c1-23-15-8-14(9-18(10-15)31-24-2)19-12-25-20(22)21(27-19)30-17-11-26-29(13-17)16-4-6-28(3)7-5-16/h8-13,16,23-24H,4-7H2,1-3H3,(H2,22,25)
InChIKeyUEXAUCIYBRSADP-UHFFFAOYSA-N
XLogP3.25
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?
The IUPAC name of 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine (CID 166983140) is 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine.
What is the SMILES notation for 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?
The canonical SMILES for 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine is CNSc1cc(NC)cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)c1.
What is the InChIKey of 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?
The InChIKey is UEXAUCIYBRSADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8OS/c1-23-15-8-14(9-18(10-15)31-24-2)19-12-25-20(22)21(27-19)30-17-11-26-29(13-17)16-4-6-28(3)7-5-16/h8-13,16,23-24H,4-7H2,1-3H3,(H2,22,25).
What are the key properties of 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?
5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 440.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)-5-(methylaminosulfanyl)phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 166983140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).