5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine

C19H21N9O2S — CID 167163686

IUPAC5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)N1C(=NCC13CCS(=O)(=O)CC3)N2C
InChIInChI=1S/C19H21N9O2S/c1-12-7-15-22-11-23-27(15)9-13(12)24-17-20-8-14-16(25-17)28-18(26(14)2)21-10-19(28)3-5-31(29,30)6-4-19/h7-9,11H,3-6,10H2,1-2H3,(H,20,24,25)
InChIKeyOJMSGZHDMYFMAN-UHFFFAOYSA-N
MW439.51 g/mol
LogP1.14
Rot. Bonds2

About 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine

5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine (PubChem CID 167163686) has the molecular formula C19H21N9O2S and a molecular weight of 439.51 g/mol. Its IUPAC name is 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine.

Molecular Properties

Compound Name5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine
PubChem CID167163686
Molecular FormulaC19H21N9O2S
Molecular Weight439.51 g/mol
Exact Mass439.15
IUPAC Name5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)N1C(=NCC13CCS(=O)(=O)CC3)N2C
InChIInChI=1S/C19H21N9O2S/c1-12-7-15-22-11-23-27(15)9-13(12)24-17-20-8-14-16(25-17)28-18(26(14)2)21-10-19(28)3-5-31(29,30)6-4-19/h7-9,11H,3-6,10H2,1-2H3,(H,20,24,25)
InChIKeyOJMSGZHDMYFMAN-UHFFFAOYSA-N
XLogP1.14
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine with MolForge

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Related Compounds

5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)spiro[7H-purino[9,8-a]imidazole-8,1'-cyclohexane]-2-amine
CID 164568765
5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)spiro[7H-purino[9,8-a]imidazole-8,4'-oxepane]-2-amine
CID 167163625
2-[5,8-dimethyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-purino[9,8-a]imidazol-8-yl]ethanol
CID 164568783
5'-methyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-1,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362920
8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
CID 176845867
8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
CID 177194134
2-chloro-5-methylspiro[7H-purino[9,8-a]imidazole-8,4'-thiane] 1',1'-dioxide
CID 167163650
5-cyclohexyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-7,8-dihydropurino[7,8-a]imidazol-3-amine
CID 166810590
2,3,5'-trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[2,3,4,6-tetrahydroborepine-5,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 174043317
N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-7,8-dihydro-6H-purino[7,8-a]imidazol-3-amine
CID 166810707
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
CID 156576393
9-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156576529

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine?
The IUPAC name of 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine (CID 167163686) is 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine.
What is the SMILES notation for 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine?
The canonical SMILES for 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine is Cc1cc2ncnn2cc1Nc1ncc2c(n1)N1C(=NCC13CCS(=O)(=O)CC3)N2C.
What is the InChIKey of 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine?
The InChIKey is OJMSGZHDMYFMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O2S/c1-12-7-15-22-11-23-27(15)9-13(12)24-17-20-8-14-16(25-17)28-18(26(14)2)21-10-19(28)3-5-31(29,30)6-4-19/h7-9,11H,3-6,10H2,1-2H3,(H,20,24,25).
What are the key properties of 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine?
5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine has a molecular weight of 439.51 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1',1'-dioxospiro[7H-purino[9,8-a]imidazole-8,4'-thiane]-2-amine is sourced from PubChem (CID 167163686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).