3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C17H20ClFN6O — CID 3229419

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCCNc1nc(C)nc2c1nnn2Cc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFN6O/c1-3-26-9-5-8-20-16-15-17(22-11(2)21-16)25(24-23-15)10-12-13(18)6-4-7-14(12)19/h4,6-7H,3,5,8-10H2,1-2H3,(H,20,21,22)
InChIKeyCZTXEXWJFVKAPM-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.21
Rot. Bonds8

About 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 3229419) has the molecular formula C17H20ClFN6O and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID3229419
Molecular FormulaC17H20ClFN6O
Molecular Weight378.84 g/mol
Exact Mass378.14
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCCNc1nc(C)nc2c1nnn2Cc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFN6O/c1-3-26-9-5-8-20-16-15-17(22-11(2)21-16)25(24-23-15)10-12-13(18)6-4-7-14(12)19/h4,6-7H,3,5,8-10H2,1-2H3,(H,20,21,22)
InChIKeyCZTXEXWJFVKAPM-UHFFFAOYSA-N
XLogP3.21
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 3229419) is 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCOCCCNc1nc(C)nc2c1nnn2Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is CZTXEXWJFVKAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN6O/c1-3-26-9-5-8-20-16-15-17(22-11(2)21-16)25(24-23-15)10-12-13(18)6-4-7-14(12)19/h4,6-7H,3,5,8-10H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 378.84 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-N-(3-ethoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 3229419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).