tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate

C19H26ClN5O4 — CID 137459660

IUPACtert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2nc(Cl)nc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C19H26ClN5O4/c1-19(2,3)29-18(26)24-9-12(10-24)11-28-16-13-8-21-25(14-6-4-5-7-27-14)15(13)22-17(20)23-16/h8,12,14H,4-7,9-11H2,1-3H3
InChIKeyJXFDEOWBGDMXLM-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 137459660) has the molecular formula C19H26ClN5O4 and a molecular weight of 423.90 g/mol. Its IUPAC name is tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID137459660
Molecular FormulaC19H26ClN5O4
Molecular Weight423.90 g/mol
Exact Mass423.17
IUPAC Nametert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2nc(Cl)nc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C19H26ClN5O4/c1-19(2,3)29-18(26)24-9-12(10-24)11-28-16-13-8-21-25(14-6-4-5-7-27-14)15(13)22-17(20)23-16/h8,12,14H,4-7,9-11H2,1-3H3
InChIKeyJXFDEOWBGDMXLM-UHFFFAOYSA-N
XLogP3.42
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate (CID 137459660) is tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2nc(Cl)nc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is JXFDEOWBGDMXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O4/c1-19(2,3)29-18(26)24-9-12(10-24)11-28-16-13-8-21-25(14-6-4-5-7-27-14)15(13)22-17(20)23-16/h8,12,14H,4-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 423.90 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 137459660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).