3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine

C16H21ClN6S — CID 118239524

IUPAC3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H21ClN6S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(18)13(11)17/h2-4,9H,5-8,18,20H2,1H3,(H2,19,22)
InChIKeyWNFIWADQGMQPQN-UHFFFAOYSA-N
MW364.91 g/mol
LogP2.76
Rot. Bonds3

About 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine

3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine (PubChem CID 118239524) has the molecular formula C16H21ClN6S and a molecular weight of 364.91 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine.

Molecular Properties

Compound Name3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine
PubChem CID118239524
Molecular FormulaC16H21ClN6S
Molecular Weight364.91 g/mol
Exact Mass364.12
IUPAC Name3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H21ClN6S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(18)13(11)17/h2-4,9H,5-8,18,20H2,1H3,(H2,19,22)
InChIKeyWNFIWADQGMQPQN-UHFFFAOYSA-N
XLogP2.76
TPSA107.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.91
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine?
The IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine (CID 118239524) is 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine.
What is the SMILES notation for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine?
The canonical SMILES for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine is CC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine?
The InChIKey is WNFIWADQGMQPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(18)13(11)17/h2-4,9H,5-8,18,20H2,1H3,(H2,19,22).
What are the key properties of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine?
3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine has a molecular weight of 364.91 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine is sourced from PubChem (CID 118239524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).