7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane

C20H23ClN6O — CID 123522163

IUPAC7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC(C)(C)c1nc(C2NCC23COC3)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H23ClN6O/c1-19(2,3)18-23-14(16-20(9-22-16)10-28-11-20)15-17(24-18)27(26-25-15)8-12-6-4-5-7-13(12)21/h4-7,16,22H,8-11H2,1-3H3
InChIKeyOYQOWCUCPANEAS-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.88
Rot. Bonds3

About 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane

7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 123522163) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID123522163
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC(C)(C)c1nc(C2NCC23COC3)c2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H23ClN6O/c1-19(2,3)18-23-14(16-20(9-22-16)10-28-11-20)15-17(24-18)27(26-25-15)8-12-6-4-5-7-13(12)21/h4-7,16,22H,8-11H2,1-3H3
InChIKeyOYQOWCUCPANEAS-UHFFFAOYSA-N
XLogP2.88
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 123522163) is 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane is CC(C)(C)c1nc(C2NCC23COC3)c2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is OYQOWCUCPANEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-19(2,3)18-23-14(16-20(9-22-16)10-28-11-20)15-17(24-18)27(26-25-15)8-12-6-4-5-7-13(12)21/h4-7,16,22H,8-11H2,1-3H3.
What are the key properties of 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane?
7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 398.90 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 123522163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).