(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C15H21BrN6O — CID 146645422

IUPAC(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cnnc2c1Br
InChIInChI=1S/C15H21BrN6O/c1-9-11(16)13-20-18-8-22(13)14(19-9)21-5-3-15(4-6-21)7-23-10(2)12(15)17/h8,10,12H,3-7,17H2,1-2H3/t10-,12+/m0/s1
InChIKeyHUPUIICMWJUXBC-CMPLNLGQSA-N
MW381.28 g/mol
LogP1.53
Rot. Bonds1

About (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146645422) has the molecular formula C15H21BrN6O and a molecular weight of 381.28 g/mol. Its IUPAC name is (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146645422
Molecular FormulaC15H21BrN6O
Molecular Weight381.28 g/mol
Exact Mass380.10
IUPAC Name(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cnnc2c1Br
InChIInChI=1S/C15H21BrN6O/c1-9-11(16)13-20-18-8-22(13)14(19-9)21-5-3-15(4-6-21)7-23-10(2)12(15)17/h8,10,12H,3-7,17H2,1-2H3/t10-,12+/m0/s1
InChIKeyHUPUIICMWJUXBC-CMPLNLGQSA-N
XLogP1.53
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Related Compounds

(3S,4S)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135257086
[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
(3S,4S)-8-[8-(1H-indazol-7-yl)-7-methylimidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;sulfane
CID 160868079
(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
(3S,4S)-8-[8-[[3-chloro-2-[2-(1-methylpyrazol-3-yl)ethynyl]-4-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 171782725
(3S,4S)-4-amino-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-8-azaspiro[4.5]decan-2-one
CID 171782772
(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146482796
(3S,4S)-8-(6-chloro-1,2,4-triazin-3-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155164160
(3S,4S)-8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-chloro-8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methyl-8-azaspiro[4.5]decane;3-chloro-4-[[5-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]pyridin-2-amine;(2R,4R)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-methyl-8-azaspiro[4.5]decan-4-amine;(3S,4S)-8-[8-(2,3-dichlorophenyl)-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 161290927
8-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743783
(3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 153313122
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol
CID 139309356

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146645422) is (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n2cnnc2c1Br.
What is the InChIKey of (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is HUPUIICMWJUXBC-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H21BrN6O/c1-9-11(16)13-20-18-8-22(13)14(19-9)21-5-3-15(4-6-21)7-23-10(2)12(15)17/h8,10,12H,3-7,17H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 381.28 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146645422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).