5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine

C20H18ClFN6 — CID 121320505

IUPAC5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(-c2ccc(F)nc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H18ClFN6/c1-20(2,3)19-24-16(12-8-9-15(22)23-10-12)17-18(25-19)28(27-26-17)11-13-6-4-5-7-14(13)21/h4-10H,11H2,1-3H3
InChIKeyJKBPPZMJKCLZOC-UHFFFAOYSA-N
MW396.86 g/mol
LogP4.42
Rot. Bonds3

About 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine

5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine (PubChem CID 121320505) has the molecular formula C20H18ClFN6 and a molecular weight of 396.86 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine
PubChem CID121320505
Molecular FormulaC20H18ClFN6
Molecular Weight396.86 g/mol
Exact Mass396.13
IUPAC Name5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(-c2ccc(F)nc2)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H18ClFN6/c1-20(2,3)19-24-16(12-8-9-15(22)23-10-12)17-18(25-19)28(27-26-17)11-13-6-4-5-7-14(13)21/h4-10H,11H2,1-3H3
InChIKeyJKBPPZMJKCLZOC-UHFFFAOYSA-N
XLogP4.42
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine (CID 121320505) is 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(-c2ccc(F)nc2)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine?
The InChIKey is JKBPPZMJKCLZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6/c1-20(2,3)19-24-16(12-8-9-15(22)23-10-12)17-18(25-19)28(27-26-17)11-13-6-4-5-7-14(13)21/h4-10H,11H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine has a molecular weight of 396.86 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(6-fluoro-3-pyridinyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121320505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).