1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

C19H24N8O — CID 57472256

IUPAC1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1CNc1nc(NC2CCCCC2N)nc2n[nH]nc12
InChIInChI=1S/C19H24N8O/c1-11(28)13-7-3-2-6-12(13)10-21-17-16-18(26-27-25-16)24-19(23-17)22-15-9-5-4-8-14(15)20/h2-3,6-7,14-15H,4-5,8-10,20H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyWNHOHLIHLQNEMM-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.24
Rot. Bonds6

About 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (PubChem CID 57472256) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
PubChem CID57472256
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1CNc1nc(NC2CCCCC2N)nc2n[nH]nc12
InChIInChI=1S/C19H24N8O/c1-11(28)13-7-3-2-6-12(13)10-21-17-16-18(26-27-25-16)24-19(23-17)22-15-9-5-4-8-14(15)20/h2-3,6-7,14-15H,4-5,8-10,20H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyWNHOHLIHLQNEMM-UHFFFAOYSA-N
XLogP2.24
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (CID 57472256) is 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is CC(=O)c1ccccc1CNc1nc(NC2CCCCC2N)nc2n[nH]nc12.
What is the InChIKey of 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The InChIKey is WNHOHLIHLQNEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c1-11(28)13-7-3-2-6-12(13)10-21-17-16-18(26-27-25-16)24-19(23-17)22-15-9-5-4-8-14(15)20/h2-3,6-7,14-15H,4-5,8-10,20H2,1H3,(H3,21,22,23,24,25,26,27).
What are the key properties of 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone has a molecular weight of 380.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 57472256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).