5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile

C21H22Cl2N6OS — CID 158143806

IUPAC5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
SMILESC[C@@H]1C(=O)CC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)nc3C#N)CC2)[C@H]1N
InChIInChI=1S/C21H22Cl2N6OS/c1-11-14(30)9-21(17(11)25)5-7-29(8-6-21)19-13(10-24)27-20(18(26)28-19)31-15-4-2-3-12(22)16(15)23/h2-4,11,17H,5-9,25H2,1H3,(H2,26,28)/t11-,17+/m1/s1
InChIKeyFUGNWCQSKBLBPB-DIFFPNOSSA-N
MW477.42 g/mol
LogP3.91
Rot. Bonds3

About 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile

5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile (PubChem CID 158143806) has the molecular formula C21H22Cl2N6OS and a molecular weight of 477.42 g/mol. Its IUPAC name is 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
PubChem CID158143806
Molecular FormulaC21H22Cl2N6OS
Molecular Weight477.42 g/mol
Exact Mass476.10
IUPAC Name5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
SMILESC[C@@H]1C(=O)CC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)nc3C#N)CC2)[C@H]1N
InChIInChI=1S/C21H22Cl2N6OS/c1-11-14(30)9-21(17(11)25)5-7-29(8-6-21)19-13(10-24)27-20(18(26)28-19)31-15-4-2-3-12(22)16(15)23/h2-4,11,17H,5-9,25H2,1H3,(H2,26,28)/t11-,17+/m1/s1
InChIKeyFUGNWCQSKBLBPB-DIFFPNOSSA-N
XLogP3.91
TPSA121.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile with MolForge

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Related Compounds

1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone
CID 166885448
5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile
CID 166885378
5-amino-3-(4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl)-6-[2-methyl-3-[1-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethenylamino]phenyl]sulfanylpyrazine-2-carbonitrile
CID 166885383
5-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-8-(2,3-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-7-carbonitrile
CID 152788117
(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-ethenylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166885567
3-(2,3-dichlorophenyl)sulfanyl-6-[(7S)-7-methyl-2-azaspiro[3.3]heptan-2-yl]pyrazin-2-amine
CID 134401671
6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
CID 154662889
3-(2-aminospiro[bicyclo[3.1.0]hexane-3,4'-piperidine]-1'-yl)-6-(2,3-dichlorophenyl)sulfanyl-1-methylpyrazin-2-one
CID 139509539
(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-fluoropyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
CID 162352729
3-(2,3-dichlorophenyl)sulfanyl-6-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-1H-pyrazin-2-one
CID 161252551
6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
CID 139309776
(7R)-2-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-2-azaspiro[3.3]heptan-7-amine
CID 118247967

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile?
The IUPAC name of 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile (CID 158143806) is 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile is C[C@@H]1C(=O)CC2(CCN(c3nc(N)c(Sc4cccc(Cl)c4Cl)nc3C#N)CC2)[C@H]1N.
What is the InChIKey of 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile?
The InChIKey is FUGNWCQSKBLBPB-DIFFPNOSSA-N. The full InChI is InChI=1S/C21H22Cl2N6OS/c1-11-14(30)9-21(17(11)25)5-7-29(8-6-21)19-13(10-24)27-20(18(26)28-19)31-15-4-2-3-12(22)16(15)23/h2-4,11,17H,5-9,25H2,1H3,(H2,26,28)/t11-,17+/m1/s1.
What are the key properties of 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile?
5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile has a molecular weight of 477.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3S,4S)-4-amino-3-methyl-2-oxo-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 158143806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).