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

C19H22ClN7O — CID 86683364

IUPAC6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC(C)(C)c1nc(N2CC3(COC3)C2)c2nnn(Cc3ncccc3Cl)c2n1
InChIInChI=1S/C19H22ClN7O/c1-18(2,3)17-22-15(26-8-19(9-26)10-28-11-19)14-16(23-17)27(25-24-14)7-13-12(20)5-4-6-21-13/h4-6H,7-11H2,1-3H3
InChIKeyKXPWPYLAMGIGFW-UHFFFAOYSA-N
MW399.89 g/mol
LogP2.45
Rot. Bonds3

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

6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 86683364) has the molecular formula C19H22ClN7O and a molecular weight of 399.89 g/mol. Its IUPAC name is 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID86683364
Molecular FormulaC19H22ClN7O
Molecular Weight399.89 g/mol
Exact Mass399.16
IUPAC Name6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC(C)(C)c1nc(N2CC3(COC3)C2)c2nnn(Cc3ncccc3Cl)c2n1
InChIInChI=1S/C19H22ClN7O/c1-18(2,3)17-22-15(26-8-19(9-26)10-28-11-19)14-16(23-17)27(25-24-14)7-13-12(20)5-4-6-21-13/h4-6H,7-11H2,1-3H3
InChIKeyKXPWPYLAMGIGFW-UHFFFAOYSA-N
XLogP2.45
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane 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 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 86683364) is 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane is CC(C)(C)c1nc(N2CC3(COC3)C2)c2nnn(Cc3ncccc3Cl)c2n1.
What is the InChIKey of 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is KXPWPYLAMGIGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O/c1-18(2,3)17-22-15(26-8-19(9-26)10-28-11-19)14-16(23-17)27(25-24-14)7-13-12(20)5-4-6-21-13/h4-6H,7-11H2,1-3H3.
What are the key properties of 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 399.89 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 86683364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).