3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine

C16H22ClFN6S — CID 123960165

IUPAC3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine
SMILESCCN(CCC(F)CN)c1cnc(Sc2cccc(N)c2Cl)c(N)n1
InChIInChI=1S/C16H22ClFN6S/c1-2-24(7-6-10(18)8-19)13-9-22-16(15(21)23-13)25-12-5-3-4-11(20)14(12)17/h3-5,9-10H,2,6-8,19-20H2,1H3,(H2,21,23)
InChIKeyRNUFLNVWIRJEIS-UHFFFAOYSA-N
MW384.91 g/mol
LogP2.96
Rot. Bonds8

About 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine

3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine (PubChem CID 123960165) has the molecular formula C16H22ClFN6S and a molecular weight of 384.91 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine.

Molecular Properties

Compound Name3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine
PubChem CID123960165
Molecular FormulaC16H22ClFN6S
Molecular Weight384.91 g/mol
Exact Mass384.13
IUPAC Name3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine
SMILESCCN(CCC(F)CN)c1cnc(Sc2cccc(N)c2Cl)c(N)n1
InChIInChI=1S/C16H22ClFN6S/c1-2-24(7-6-10(18)8-19)13-9-22-16(15(21)23-13)25-12-5-3-4-11(20)14(12)17/h3-5,9-10H,2,6-8,19-20H2,1H3,(H2,21,23)
InChIKeyRNUFLNVWIRJEIS-UHFFFAOYSA-N
XLogP2.96
TPSA107.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine with MolForge

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Related Compounds

US10301278, Example 3
CID 118239524
US10301278, Example 20
CID 118248948
N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetamide
CID 156010546
US10301278, Example 44
CID 118239522
1-[5-(3-Amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-amine
CID 124146321
US10301278, Example 11
CID 118239438
US10336774, Example 15
CID 118247732
US10301278, Example 47
CID 118248925
US10301278, Example 32
CID 118248938
6-(3-aminophenyl)sulfanyl-N-propan-2-ylpyrazin-2-amine
CID 172435740
tert-butyl N-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 118248942
[1-[6-Amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-fluoropiperidin-4-yl]methylcarbamic acid
CID 118239416

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine?
The IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine (CID 123960165) is 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine.
What is the SMILES notation for 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine?
The canonical SMILES for 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine is CCN(CCC(F)CN)c1cnc(Sc2cccc(N)c2Cl)c(N)n1.
What is the InChIKey of 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine?
The InChIKey is RNUFLNVWIRJEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN6S/c1-2-24(7-6-10(18)8-19)13-9-22-16(15(21)23-13)25-12-5-3-4-11(20)14(12)17/h3-5,9-10H,2,6-8,19-20H2,1H3,(H2,21,23).
What are the key properties of 3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine?
3-(3-amino-2-chlorophenyl)sulfanyl-6-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine has a molecular weight of 384.91 g/mol, XLogP of 2.96, 8 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-N-(4-amino-3-fluorobutyl)-6-N-ethylpyrazine-2,6-diamine is sourced from PubChem (CID 123960165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).