[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

C21H26N6O2 — CID 155239751

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
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4ccc5cn[nH]c5c4)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C21H26N6O2/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)/t13-,19+/m0/s1
InChIKeyDTBFVBPCYXKHHA-ORAYPTAESA-N
MW394.48 g/mol
LogP1.84
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

[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 (PubChem CID 155239751) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 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.

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
PubChem CID155239751
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
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
SMILESC[C@@H]1OCC2(CCN(c3ncc(-c4ccc5cn[nH]c5c4)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C21H26N6O2/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)/t13-,19+/m0/s1
InChIKeyDTBFVBPCYXKHHA-ORAYPTAESA-N
XLogP1.84
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 71253640
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473079
[(2R)-4-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]morpholin-2-yl]methanol
CID 59473129
US10772893, Example 283
CID 118869324
2-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]butan-1-ol
CID 127030851
3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol
CID 127034420
6-(1H-indazol-6-yl)-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 156014311
6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 162665958
3-[[6-(3-methyl-2H-indazol-5-yl)pyrazin-2-yl]amino]cyclohexan-1-ol
CID 164622173
[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(propylamino)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 168274970
3-[(S)-amino-[6-[1-[6-(fluoromethyl)-2-pyridinyl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol
CID 130246968
3-[(S)-amino-[6-[1-[6-(trifluoromethyl)pyridin-2-yl]indazol-6-yl]pyrazin-2-yl]methyl]cyclobutan-1-ol
CID 130247332

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?
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 (CID 155239751) 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.
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?
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 is C[C@@H]1OCC2(CCN(c3ncc(-c4ccc5cn[nH]c5c4)nc3CO)CC2)[C@@H]1N.
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?
The InChIKey is DTBFVBPCYXKHHA-ORAYPTAESA-N. The full InChI is InChI=1S/C21H26N6O2/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)/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?
[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 has a molecular weight of 394.48 g/mol, XLogP of 1.84, 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 is sourced from PubChem (CID 155239751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).