(3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C19H25ClN6OS — CID 164611459

IUPAC(3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C19H25ClN6OS/c1-11-16(22)19(10-27-11)5-7-26(8-6-19)14-9-24-18(17(23)25-14)28-13-4-2-3-12(21)15(13)20/h2-4,9,11,16H,5-8,10,21-22H2,1H3,(H2,23,25)/t11-,16+/m0/s1
InChIKeyKVWGGNAXZPZHJF-MEDUHNTESA-N
MW420.97 g/mol
LogP2.78
Rot. Bonds3

About (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164611459) has the molecular formula C19H25ClN6OS and a molecular weight of 420.97 g/mol. Its IUPAC name is (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164611459
Molecular FormulaC19H25ClN6OS
Molecular Weight420.97 g/mol
Exact Mass420.15
IUPAC Name(3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C19H25ClN6OS/c1-11-16(22)19(10-27-11)5-7-26(8-6-19)14-9-24-18(17(23)25-14)28-13-4-2-3-12(21)15(13)20/h2-4,9,11,16H,5-8,10,21-22H2,1H3,(H2,23,25)/t11-,16+/m0/s1
InChIKeyKVWGGNAXZPZHJF-MEDUHNTESA-N
XLogP2.78
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164611459) is (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(N)c4Cl)c(N)n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is KVWGGNAXZPZHJF-MEDUHNTESA-N. The full InChI is InChI=1S/C19H25ClN6OS/c1-11-16(22)19(10-27-11)5-7-26(8-6-19)14-9-24-18(17(23)25-14)28-13-4-2-3-12(21)15(13)20/h2-4,9,11,16H,5-8,10,21-22H2,1H3,(H2,23,25)/t11-,16+/m0/s1.
What are the key properties of (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 420.97 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164611459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).