[6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide

C18H31BrN4O3S — CID 164540394

IUPAC[6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(N)=O.Cc1nc(N2CCC3(CCOC3)CC2)c(CO)nc1Br
InChIInChI=1S/C14H20BrN3O2.C4H11NOS/c1-10-12(15)17-11(8-19)13(16-10)18-5-2-14(3-6-18)4-7-20-9-14;1-4(2,3)7(5)6/h19H,2-9H2,1H3;5H2,1-3H3
InChIKeyPFVPNDNAHBXOOQ-UHFFFAOYSA-N
MW463.44 g/mol
LogP2.45
Rot. Bonds2

About [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide

[6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide (PubChem CID 164540394) has the molecular formula C18H31BrN4O3S and a molecular weight of 463.44 g/mol. Its IUPAC name is [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name[6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide
PubChem CID164540394
Molecular FormulaC18H31BrN4O3S
Molecular Weight463.44 g/mol
Exact Mass462.13
IUPAC Name[6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(N)=O.Cc1nc(N2CCC3(CCOC3)CC2)c(CO)nc1Br
InChIInChI=1S/C14H20BrN3O2.C4H11NOS/c1-10-12(15)17-11(8-19)13(16-10)18-5-2-14(3-6-18)4-7-20-9-14;1-4(2,3)7(5)6/h19H,2-9H2,1H3;5H2,1-3H3
InChIKeyPFVPNDNAHBXOOQ-UHFFFAOYSA-N
XLogP2.45
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 145442901
CID 164540384
CID 164540384
[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
[6-bromo-3-(4-ethyl-4-propylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 145442782
ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
CID 164540381
tert-butyl carbamate;methyl 5-chloro-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 153359755
2-ethylhexyl 3-[6-(hydroxymethyl)-5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylpropanoate
CID 146477742
6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 145210095
[6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2,4,5-trifluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 156525998
[5-amino-6-[3-chloro-2-(methylamino)pyridine-4-carboximidoyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol
CID 153359800
[3-[2-(4-chloro-2,6-difluorophenyl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
CID 156525141
[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol
CID 134182825

Frequently Asked Questions

What is the IUPAC name of [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide?
The IUPAC name of [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide (CID 164540394) is [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide.
What is the SMILES notation for [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide?
The canonical SMILES for [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide is CC(C)(C)S(N)=O.Cc1nc(N2CCC3(CCOC3)CC2)c(CO)nc1Br.
What is the InChIKey of [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide?
The InChIKey is PFVPNDNAHBXOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2.C4H11NOS/c1-10-12(15)17-11(8-19)13(16-10)18-5-2-14(3-6-18)4-7-20-9-14;1-4(2,3)7(5)6/h19H,2-9H2,1H3;5H2,1-3H3.
What are the key properties of [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide?
[6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide has a molecular weight of 463.44 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methanol;2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164540394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).