(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine

C17H26N6S — CID 156624885

IUPAC(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESCCCSc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2cnnc12
InChIInChI=1S/C17H26N6S/c1-2-10-24-13-11-19-16(23-12-20-21-15(13)23)22-8-6-17(7-9-22)5-3-4-14(17)18/h11-12,14H,2-10,18H2,1H3/t14-/m1/s1
InChIKeyMPFPCCKZCGVUEY-CQSZACIVSA-N
MW346.50 g/mol
LogP2.72
Rot. Bonds4

About (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine

(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (PubChem CID 156624885) has the molecular formula C17H26N6S and a molecular weight of 346.50 g/mol. Its IUPAC name is (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
PubChem CID156624885
Molecular FormulaC17H26N6S
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC Name(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
SMILESCCCSc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2cnnc12
InChIInChI=1S/C17H26N6S/c1-2-10-24-13-11-19-16(23-12-20-21-15(13)23)22-8-6-17(7-9-22)5-3-4-14(17)18/h11-12,14H,2-10,18H2,1H3/t14-/m1/s1
InChIKeyMPFPCCKZCGVUEY-CQSZACIVSA-N
XLogP2.72
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(11R)-3-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3-azaspiro[5.5]undecan-11-amine
CID 151600041
(4R)-8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427222
8-[8-(3-chloropyridazin-4-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 175751480
(4R)-8-(8-pyridin-2-ylsulfanylimidazo[1,2-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
CID 139427263
(4S)-8-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 139427459
(4R)-8-[8-(2,6-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427633
(2R,4R)-2-fluoro-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine
CID 139427465
(4R)-8-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427396
N-[(4R)-8-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 139427881
4-[[5-(4-amino-4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]sulfanyl]-3-chloropyridin-2-amine
CID 139427450
(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
(4S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-4-amine
CID 155184982

Frequently Asked Questions

What is the IUPAC name of (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine (CID 156624885) is (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is CCCSc1cnc(N2CCC3(CCC[C@H]3N)CC2)n2cnnc12.
What is the InChIKey of (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
The InChIKey is MPFPCCKZCGVUEY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N6S/c1-2-10-24-13-11-19-16(23-12-20-21-15(13)23)22-8-6-17(7-9-22)5-3-4-14(17)18/h11-12,14H,2-10,18H2,1H3/t14-/m1/s1.
What are the key properties of (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine?
(4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine has a molecular weight of 346.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-(8-propylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 156624885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).