2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine

C16H19F4N9 — CID 86764378

IUPAC2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
SMILESCn1nnnc1Cn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H19F4N9/c1-14(2,3)13-22-11-10(21-8-28(11)5-9-24-25-26-27(9)4)12(23-13)29-6-15(17,18)16(19,20)7-29/h8H,5-7H2,1-4H3
InChIKeyPWEWCGCBAPOJOA-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.79
Rot. Bonds3

About 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine

2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine (PubChem CID 86764378) has the molecular formula C16H19F4N9 and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine.

Molecular Properties

Compound Name2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
PubChem CID86764378
Molecular FormulaC16H19F4N9
Molecular Weight413.38 g/mol
Exact Mass413.17
IUPAC Name2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
SMILESCn1nnnc1Cn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H19F4N9/c1-14(2,3)13-22-11-10(21-8-28(11)5-9-24-25-26-27(9)4)12(23-13)29-6-15(17,18)16(19,20)7-29/h8H,5-7H2,1-4H3
InChIKeyPWEWCGCBAPOJOA-UHFFFAOYSA-N
XLogP1.79
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)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 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The IUPAC name of 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine (CID 86764378) is 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine.
What is the SMILES notation for 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The canonical SMILES for 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine is Cn1nnnc1Cn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The InChIKey is PWEWCGCBAPOJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N9/c1-14(2,3)13-22-11-10(21-8-28(11)5-9-24-25-26-27(9)4)12(23-13)29-6-15(17,18)16(19,20)7-29/h8H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine has a molecular weight of 413.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine is sourced from PubChem (CID 86764378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).