[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane

C21H30N6O2S2 — CID 161451884

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4ccc5cn[nH]c5c4)nc3CO)CC2)[C@@H]1N.S.S
InChIInChI=1S/C21H26N6O2.2H2S/c1-13-19(22)21(12-29-13)4-6-27(7-5-21)20-18(11-28)25-17(10-23-20)14-2-3-15-9-24-26-16(15)8-14;;/h2-3,8-10,13,19,28H,4-7,11-12,22H2,1H3,(H,24,26);2*1H2/t13-,19+;;/m0../s1
InChIKeyWAQCOBZSTKVPHU-MWBKYOBMSA-N
MW462.65 g/mol
LogP2.07
Rot. Bonds3

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane (PubChem CID 161451884) has the molecular formula C21H30N6O2S2 and a molecular weight of 462.65 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane.

Molecular Properties

Compound Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane
PubChem CID161451884
Molecular FormulaC21H30N6O2S2
Molecular Weight462.65 g/mol
Exact Mass462.19
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4ccc5cn[nH]c5c4)nc3CO)CC2)[C@@H]1N.S.S
InChIInChI=1S/C21H26N6O2.2H2S/c1-13-19(22)21(12-29-13)4-6-27(7-5-21)20-18(11-28)25-17(10-23-20)14-2-3-15-9-24-26-16(15)8-14;;/h2-3,8-10,13,19,28H,4-7,11-12,22H2,1H3,(H,24,26);2*1H2/t13-,19+;;/m0../s1
InChIKeyWAQCOBZSTKVPHU-MWBKYOBMSA-N
XLogP2.07
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol
CID 155239751
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane
CID 161480728
[3-(4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(5-chloro-1H-indazol-6-yl)-5-methylpyrazin-2-yl]methanol
CID 174160322
(3S,4S)-8-(5-bromoimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;1H-indazol-6-ylboronic acid;(3S,4S)-8-[5-(1H-indazol-6-yl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;methane
CID 159089331
[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
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazin-2-yl]methanol
CID 134183065
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
(3S,4S)-8-[8-(1H-indazol-5-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 154636569
[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(3-methylbenzimidazol-5-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 171726093
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(7-chloro-1-methylindazol-6-yl)-5-methylpyrazin-2-yl]methanol
CID 156687267
[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 171725997
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-6-pyrazolo[1,5-a]pyridin-5-ylpyrazin-2-yl]methanol;methane
CID 162156168

Frequently Asked Questions

What is the IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane?
The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane (CID 161451884) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane.
What is the SMILES notation for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane?
The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane is C[C@@H]1OCC2(CCN(c3ncc(-c4ccc5cn[nH]c5c4)nc3CO)CC2)[C@@H]1N.S.S.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane?
The InChIKey is WAQCOBZSTKVPHU-MWBKYOBMSA-N. The full InChI is InChI=1S/C21H26N6O2.2H2S/c1-13-19(22)21(12-29-13)4-6-27(7-5-21)20-18(11-28)25-17(10-23-20)14-2-3-15-9-24-26-16(15)8-14;;/h2-3,8-10,13,19,28H,4-7,11-12,22H2,1H3,(H,24,26);2*1H2/t13-,19+;;/m0../s1.
What are the key properties of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane has a molecular weight of 462.65 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1H-indazol-6-yl)pyrazin-2-yl]methanol;sulfane is sourced from PubChem (CID 161451884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).