[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate

C19H24N8O2 — CID 57472233

IUPAC[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CNc1nc(NC2CCCCC2N)nc2n[nH]nc12
InChIInChI=1S/C19H24N8O2/c1-11(28)29-15-9-5-2-6-12(15)10-21-17-16-18(26-27-25-16)24-19(23-17)22-14-8-4-3-7-13(14)20/h2,5-6,9,13-14H,3-4,7-8,10,20H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyCHIWVGODKISLCY-UHFFFAOYSA-N
MW396.46 g/mol
LogP1.97
Rot. Bonds6

About [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate

[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate (PubChem CID 57472233) has the molecular formula C19H24N8O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
PubChem CID57472233
Molecular FormulaC19H24N8O2
Molecular Weight396.46 g/mol
Exact Mass396.20
IUPAC Name[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CNc1nc(NC2CCCCC2N)nc2n[nH]nc12
InChIInChI=1S/C19H24N8O2/c1-11(28)29-15-9-5-2-6-12(15)10-21-17-16-18(26-27-25-16)24-19(23-17)22-14-8-4-3-7-13(14)20/h2,5-6,9,13-14H,3-4,7-8,10,20H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyCHIWVGODKISLCY-UHFFFAOYSA-N
XLogP1.97
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate with MolForge

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Related Compounds

1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
CID 57472256
[2-[[[5-[(2-aminocyclohexyl)amino]-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
CID 68645142
3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
CID 57472204
2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol
CID 57472210
[2-[[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate
CID 68645975
5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 68759271
2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 118736144
5-N-(2-aminocyclohexyl)-7-N-[(2-aminophenyl)methyl]-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 68645993
2-[[[5-[(4-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-5-methoxybenzene-1,4-diol
CID 57472209
N-(2-aminocyclohexyl)-2-(2-methoxyphenyl)acetamide
CID 55149839
2-[5-[[[2-[(2-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-2-pyridinyl]phenol
CID 154065175
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766

Frequently Asked Questions

What is the IUPAC name of [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The IUPAC name of [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate (CID 57472233) is [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The canonical SMILES for [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate is CC(=O)Oc1ccccc1CNc1nc(NC2CCCCC2N)nc2n[nH]nc12.
What is the InChIKey of [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
The InChIKey is CHIWVGODKISLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2/c1-11(28)29-15-9-5-2-6-12(15)10-21-17-16-18(26-27-25-16)24-19(23-17)22-14-8-4-3-7-13(14)20/h2,5-6,9,13-14H,3-4,7-8,10,20H2,1H3,(H3,21,22,23,24,25,26,27).
What are the key properties of [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate?
[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate has a molecular weight of 396.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 57472233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).