3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine

C17H23N6O2P — CID 10833209

IUPAC3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCP(C)(=O)COCCCNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H23N6O2P/c1-26(2,24)13-25-10-6-9-18-16-15-17(20-12-19-16)23(22-21-15)11-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11,13H2,1-2H3,(H,18,19,20)
InChIKeyZZEOHDXPFNJDNN-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.67
Rot. Bonds9

About 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine

3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10833209) has the molecular formula C17H23N6O2P and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID10833209
Molecular FormulaC17H23N6O2P
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCP(C)(=O)COCCCNc1ncnc2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H23N6O2P/c1-26(2,24)13-25-10-6-9-18-16-15-17(20-12-19-16)23(22-21-15)11-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11,13H2,1-2H3,(H,18,19,20)
InChIKeyZZEOHDXPFNJDNN-UHFFFAOYSA-N
XLogP2.67
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
CID 43816100
3-benzyl-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228646
1-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]propan-2-ol
CID 3230765
N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
CID 10758894
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
(4-chlorophenyl)-[2,6-dichloro-4-[[7-(2-methoxyethylamino)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methanone
CID 162354807
3-benzyl-N-(4-propan-2-ylphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228212
N-(1-adamantyl)-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
CID 43817507
3-benzyl-7-ethoxytriazolo[4,5-d]pyrimidine
CID 4677502
2-[(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)amino]-N-methylbutanamide
CID 167952127
3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 158528573
5-[[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 3230927

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine (CID 10833209) is 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine is CP(C)(=O)COCCCNc1ncnc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ZZEOHDXPFNJDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N6O2P/c1-26(2,24)13-25-10-6-9-18-16-15-17(20-12-19-16)23(22-21-15)11-14-7-4-3-5-8-14/h3-5,7-8,12H,6,9-11,13H2,1-2H3,(H,18,19,20).
What are the key properties of 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine?
3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 374.39 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10833209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).