(3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H26ClN5O3S2 — CID 146447745

IUPAC(3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCOc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(S(C)=O)n2)c1Cl
InChIInChI=1S/C20H26ClN5O3S2/c1-12-16(22)20(11-29-12)5-8-26(9-6-20)17-19(31(3)27)25-14(10-24-17)30-13-4-7-23-18(28-2)15(13)21/h4,7,10,12,16H,5-6,8-9,11,22H2,1-3H3/t12-,16+,31?/m0/s1
InChIKeyKMIPGWLKADTXHS-IXORFKRPSA-N
MW484.05 g/mol
LogP2.75
Rot. Bonds5

About (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146447745) has the molecular formula C20H26ClN5O3S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146447745
Molecular FormulaC20H26ClN5O3S2
Molecular Weight484.05 g/mol
Exact Mass483.12
IUPAC Name(3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCOc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(S(C)=O)n2)c1Cl
InChIInChI=1S/C20H26ClN5O3S2/c1-12-16(22)20(11-29-12)5-8-26(9-6-20)17-19(31(3)27)25-14(10-24-17)30-13-4-7-23-18(28-2)15(13)21/h4,7,10,12,16H,5-6,8-9,11,22H2,1-3H3/t12-,16+,31?/m0/s1
InChIKeyKMIPGWLKADTXHS-IXORFKRPSA-N
XLogP2.75
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.05
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]cyclohexa-2,4-dien-1-one
CID 147071378
1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol
CID 138544751
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane
CID 157428355
1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]cyclopropan-1-ol
CID 162523200
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523273
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523257
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[(3-chloro-2-ethoxy-4-pyridinyl)sulfanyl]-5H-pyrimidin-4-one
CID 146047830
(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257334
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2-pyridinyl]methanol
CID 138544756
(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257073
(3S,4S)-8-[5-[[3-chloro-2-[[2-[(3S,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
CID 170741970
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 134183074

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146447745) is (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is COc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(S(C)=O)n2)c1Cl.
What is the InChIKey of (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is KMIPGWLKADTXHS-IXORFKRPSA-N. The full InChI is InChI=1S/C20H26ClN5O3S2/c1-12-16(22)20(11-29-12)5-8-26(9-6-20)17-19(31(3)27)25-14(10-24-17)30-13-4-7-23-18(28-2)15(13)21/h4,7,10,12,16H,5-6,8-9,11,22H2,1-3H3/t12-,16+,31?/m0/s1.
What are the key properties of (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 484.05 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-3-methylsulfinylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146447745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).