1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

C19H24N8O — CID 57472250

IUPAC1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CNc2nc(NC3CCCCC3N)nc3n[nH]nc23)c1
InChIInChI=1S/C19H24N8O/c1-11(28)13-6-4-5-12(9-13)10-21-17-16-18(26-27-25-16)24-19(23-17)22-15-8-3-2-7-14(15)20/h4-6,9,14-15H,2-3,7-8,10,20H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyQZBORIUFLMIXTM-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.24
Rot. Bonds6

About 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone

1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (PubChem CID 57472250) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
PubChem CID57472250
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CNc2nc(NC3CCCCC3N)nc3n[nH]nc23)c1
InChIInChI=1S/C19H24N8O/c1-11(28)13-6-4-5-12(9-13)10-21-17-16-18(26-27-25-16)24-19(23-17)22-15-8-3-2-7-14(15)20/h4-6,9,14-15H,2-3,7-8,10,20H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyQZBORIUFLMIXTM-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone (CID 57472250) is 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is CC(=O)c1cccc(CNc2nc(NC3CCCCC3N)nc3n[nH]nc23)c1.
What is the InChIKey of 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
The InChIKey is QZBORIUFLMIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c1-11(28)13-6-4-5-12(9-13)10-21-17-16-18(26-27-25-16)24-19(23-17)22-15-8-3-2-7-14(15)20/h4-6,9,14-15H,2-3,7-8,10,20H2,1H3,(H3,21,22,23,24,25,26,27).
What are the key properties of 1-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone?
1-[3-[[[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-[3-[[[5-[(2-aminocyclohexyl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 57472250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).