(3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine

C20H25ClN6S — CID 135197189

IUPAC(3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine
SMILESC=C[C@@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C20H25ClN6S/c1-2-13-3-5-20(18(13)22)6-9-27(10-7-20)15-11-26-16(12-25-15)28-14-4-8-24-19(23)17(14)21/h2,4,8,11-13,18H,1,3,5-7,9-10,22H2,(H2,23,24)/t13-,18-/m1/s1
InChIKeyWVKZMRYXMFDNRQ-FZKQIMNGSA-N
MW416.98 g/mol
LogP3.77
Rot. Bonds4

About (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine

(3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine (PubChem CID 135197189) has the molecular formula C20H25ClN6S and a molecular weight of 416.98 g/mol. Its IUPAC name is (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine
PubChem CID135197189
Molecular FormulaC20H25ClN6S
Molecular Weight416.98 g/mol
Exact Mass416.15
IUPAC Name(3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine
SMILESC=C[C@@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C20H25ClN6S/c1-2-13-3-5-20(18(13)22)6-9-27(10-7-20)15-11-26-16(12-25-15)28-14-4-8-24-19(23)17(14)21/h2,4,8,11-13,18H,1,3,5-7,9-10,22H2,(H2,23,24)/t13-,18-/m1/s1
InChIKeyWVKZMRYXMFDNRQ-FZKQIMNGSA-N
XLogP3.77
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine with MolForge

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Related Compounds

(4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-phenyl-2,8-diazaspiro[4.5]decan-4-amine
CID 155591704
4-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;formonitrile
CID 145210242
(3R,4S)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol;(3S,4R)-1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-(aminomethyl)-4-methylpiperidin-3-ol
CID 158312745
(1S)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
CID 155774186
1-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;methanamine
CID 145210267
8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 123693552
1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]
CID 166781280
(4S)-1'-[5-[(3-chloro-2-pyrazol-1-yl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
CID 165388012
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
CID 162492945
2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782749
3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-(3-cyclopropyl-8-azaspiro[4.5]dec-2-en-8-yl)pyrazin-2-amine
CID 163831275
(1S)-1'-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 156901251

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine (CID 135197189) is (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine is C=C[C@@H]1CCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine?
The InChIKey is WVKZMRYXMFDNRQ-FZKQIMNGSA-N. The full InChI is InChI=1S/C20H25ClN6S/c1-2-13-3-5-20(18(13)22)6-9-27(10-7-20)15-11-26-16(12-25-15)28-14-4-8-24-19(23)17(14)21/h2,4,8,11-13,18H,1,3,5-7,9-10,22H2,(H2,23,24)/t13-,18-/m1/s1.
What are the key properties of (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine?
(3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine has a molecular weight of 416.98 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-ethenyl-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135197189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).