(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine

C17H19Cl2N5S — CID 118247926

IUPAC(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine
SMILESNc1nc(N2CC[C@@]3(CC[C@@H]3N)C2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C17H19Cl2N5S/c18-10-2-1-3-11(14(10)19)25-16-15(21)23-13(8-22-16)24-7-6-17(9-24)5-4-12(17)20/h1-3,8,12H,4-7,9,20H2,(H2,21,23)/t12-,17-/m0/s1
InChIKeyJYGYLIUCXQRLRL-SJCJKPOMSA-N
MW396.35 g/mol
LogP3.83
Rot. Bonds3

About (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine

(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine (PubChem CID 118247926) has the molecular formula C17H19Cl2N5S and a molecular weight of 396.35 g/mol. Its IUPAC name is (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine.

Molecular Properties

Compound Name(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine
PubChem CID118247926
Molecular FormulaC17H19Cl2N5S
Molecular Weight396.35 g/mol
Exact Mass395.07
IUPAC Name(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine
SMILESNc1nc(N2CC[C@@]3(CC[C@@H]3N)C2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C17H19Cl2N5S/c18-10-2-1-3-11(14(10)19)25-16-15(21)23-13(8-22-16)24-7-6-17(9-24)5-4-12(17)20/h1-3,8,12H,4-7,9,20H2,(H2,21,23)/t12-,17-/m0/s1
InChIKeyJYGYLIUCXQRLRL-SJCJKPOMSA-N
XLogP3.83
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Shp2-IN-8
CID 118239405
6-(4-Amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
CID 118239942
US10336774, Example 3
CID 118247721
US10301278, Example 2
CID 118248920
6-(4-Amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)sulfanylpyrazin-2-amine
CID 168273095
6-[4-(Aminomethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine
CID 168273115
US10301278, Example 23
CID 118248949
US10336774, Example 4
CID 118247776
US10336774, Example 2
CID 118247910
US10301278, Example 6
CID 118248924
US10336774, Example 19
CID 118247738
US10336774, Example 12b
CID 118248018

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine?
The IUPAC name of (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine (CID 118247926) is (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine.
What is the SMILES notation for (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine?
The canonical SMILES for (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine is Nc1nc(N2CC[C@@]3(CC[C@@H]3N)C2)cnc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine?
The InChIKey is JYGYLIUCXQRLRL-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H19Cl2N5S/c18-10-2-1-3-11(14(10)19)25-16-15(21)23-13(8-22-16)24-7-6-17(9-24)5-4-12(17)20/h1-3,8,12H,4-7,9,20H2,(H2,21,23)/t12-,17-/m0/s1.
What are the key properties of (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine?
(3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine has a molecular weight of 396.35 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.4]octan-3-amine is sourced from PubChem (CID 118247926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).