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

C23H26ClN7OS — CID 164745739

IUPAC(3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnccn5)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C23H26ClN7OS/c1-14-20(25)23(13-32-14)5-9-31(10-6-23)18-12-29-22(21(26)30-18)33-17-4-2-3-15(19(17)24)16-11-27-7-8-28-16/h2-4,7-8,11-12,14,20H,5-6,9-10,13,25H2,1H3,(H2,26,30)/t14-,20+/m0/s1
InChIKeyNDACQGMABIHMLR-VBKZILBWSA-N
MW484.03 g/mol
LogP3.65
Rot. Bonds4

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

(3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164745739) has the molecular formula C23H26ClN7OS and a molecular weight of 484.03 g/mol. Its IUPAC name is (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164745739
Molecular FormulaC23H26ClN7OS
Molecular Weight484.03 g/mol
Exact Mass483.16
IUPAC Name(3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnccn5)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C23H26ClN7OS/c1-14-20(25)23(13-32-14)5-9-31(10-6-23)18-12-29-22(21(26)30-18)33-17-4-2-3-15(19(17)24)16-11-27-7-8-28-16/h2-4,7-8,11-12,14,20H,5-6,9-10,13,25H2,1H3,(H2,26,30)/t14-,20+/m0/s1
InChIKeyNDACQGMABIHMLR-VBKZILBWSA-N
XLogP3.65
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.03
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

Batoprotafib
CID 118238370
Vociprotafib
CID 134182831
(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
US10336774, Example 52
CID 118247752
(3R,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 118247772
(3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146485752
US10336774, Example 64
CID 118247775
(3S,4S)-8-(5-((3-chloro-2-fluoropyridin-4-yl)thio)-3-(methylsulfinyl)pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5] decan-4-amine
CID 146447693
(6-((2-amino-3-chloropyridin-4-yl)thio)-3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl) pyrazin-2-yl)methanol
CID 138544444
US10336774, Example 45
CID 118247720
US10336774, Example 59
CID 118247744
US10336774, Example 53
CID 118247759

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164745739) is (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)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-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnccn5)c4Cl)c(N)n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NDACQGMABIHMLR-VBKZILBWSA-N. The full InChI is InChI=1S/C23H26ClN7OS/c1-14-20(25)23(13-32-14)5-9-31(10-6-23)18-12-29-22(21(26)30-18)33-17-4-2-3-15(19(17)24)16-11-27-7-8-28-16/h2-4,7-8,11-12,14,20H,5-6,9-10,13,25H2,1H3,(H2,26,30)/t14-,20+/m0/s1.
What are the key properties of (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 484.03 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[6-amino-5-(2-chloro-3-pyrazin-2-ylphenyl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164745739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).