4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine

C18H22ClN7O — CID 123283702

IUPAC4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine
SMILESCC(C)(C)c1nc(N2CCOCC2)c2nn(Cc3ncccc3Cl)nc2n1
InChIInChI=1S/C18H22ClN7O/c1-18(2,3)17-21-15-14(16(22-17)25-7-9-27-10-8-25)23-26(24-15)11-13-12(19)5-4-6-20-13/h4-6H,7-11H2,1-3H3
InChIKeyQDIFKMCJGJMXOU-UHFFFAOYSA-N
MW387.88 g/mol
LogP2.45
Rot. Bonds3

About 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine

4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine (PubChem CID 123283702) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine
PubChem CID123283702
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Name4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine
SMILESCC(C)(C)c1nc(N2CCOCC2)c2nn(Cc3ncccc3Cl)nc2n1
InChIInChI=1S/C18H22ClN7O/c1-18(2,3)17-21-15-14(16(22-17)25-7-9-27-10-8-25)23-26(24-15)11-13-12(19)5-4-6-20-13/h4-6H,7-11H2,1-3H3
InChIKeyQDIFKMCJGJMXOU-UHFFFAOYSA-N
XLogP2.45
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine with MolForge

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Related Compounds

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
2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 140702047
2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71556694
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
CID 71576491
(3S)-1-[5-[difluoro(phenyl)methyl]-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]-2-pyridinyl]methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
CID 138584310
2-[[5-tert-butyl-7-(3,3,4,4-tetrafluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 71576184
4-(2-tert-butyl-5-iodopyrimidin-4-yl)morpholine
CID 138049511
4-(2-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 123482741
5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71576496
1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 86763489
[5-(2-tert-butyl-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl)-2-methoxyphenyl]methanol
CID 144519570
4-(tert-butylamino)-1-[(3-chloro-2-pyridinyl)methyl]-1,3,5-triazine-2-thione
CID 57278726

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine (CID 123283702) is 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine is CC(C)(C)c1nc(N2CCOCC2)c2nn(Cc3ncccc3Cl)nc2n1.
What is the InChIKey of 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine?
The InChIKey is QDIFKMCJGJMXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-18(2,3)17-21-15-14(16(22-17)25-7-9-27-10-8-25)23-26(24-15)11-13-12(19)5-4-6-20-13/h4-6H,7-11H2,1-3H3.
What are the key properties of 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine?
4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine has a molecular weight of 387.88 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 4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 123283702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).