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

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Launch Full Analysis

Related Compounds

5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidine
CID 138602906
(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
CID 86295836
4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 123283702
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558977
5-tert-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558826
7-[5-tert-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 123522163
5-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 86683348
2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 140702047
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-phenyltriazolo[4,5-d]pyrimidine
CID 121320487
5-tert-butyl-3-[(3-methyloxetan-3-yl)methyl]-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320493
3-benzyl-5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidine
CID 121320519

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).