7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine

C15H20F2N6 — CID 141192317

IUPAC7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(C3CC3(F)F)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C15H20F2N6/c1-3-4-5-6-22-13-11(8-23-9(2)20-21-14(22)23)18-12(19-13)10-7-15(10,16)17/h10H,3-8H2,1-2H3,(H,18,19)
InChIKeyMPJLDCPOOTYHMX-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.12
Rot. Bonds5

About 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine

7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192317) has the molecular formula C15H20F2N6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192317
Molecular FormulaC15H20F2N6
Molecular Weight322.36 g/mol
Exact Mass322.17
IUPAC Name7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(C3CC3(F)F)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C15H20F2N6/c1-3-4-5-6-22-13-11(8-23-9(2)20-21-14(22)23)18-12(19-13)10-7-15(10,16)17/h10H,3-8H2,1-2H3,(H,18,19)
InChIKeyMPJLDCPOOTYHMX-UHFFFAOYSA-N
XLogP3.12
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine 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 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192317) is 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is CCCCCN1c2nc(C3CC3(F)F)[nH]c2Cn2c(C)nnc21.
What is the InChIKey of 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is MPJLDCPOOTYHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6/c1-3-4-5-6-22-13-11(8-23-9(2)20-21-14(22)23)18-12(19-13)10-7-15(10,16)17/h10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 322.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).