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

C20H28ClN5O4 — CID 137459642

IUPACtert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate
SMILESCC1(COc2nc(Cl)nc3c2cnn3C2CCCCO2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H28ClN5O4/c1-19(2,3)30-18(27)25-10-20(4,11-25)12-29-16-13-9-22-26(14-7-5-6-8-28-14)15(13)23-17(21)24-16/h9,14H,5-8,10-12H2,1-4H3
InChIKeyPGVLDLGHDZNXAX-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.81
Rot. Bonds4

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

tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate (PubChem CID 137459642) has the molecular formula C20H28ClN5O4 and a molecular weight of 437.93 g/mol. Its IUPAC name is tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate
PubChem CID137459642
Molecular FormulaC20H28ClN5O4
Molecular Weight437.93 g/mol
Exact Mass437.18
IUPAC Nametert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate
SMILESCC1(COc2nc(Cl)nc3c2cnn3C2CCCCO2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H28ClN5O4/c1-19(2,3)30-18(27)25-10-20(4,11-25)12-29-16-13-9-22-26(14-7-5-6-8-28-14)15(13)23-17(21)24-16/h9,14H,5-8,10-12H2,1-4H3
InChIKeyPGVLDLGHDZNXAX-UHFFFAOYSA-N
XLogP3.81
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.81
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]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate (CID 137459642) is tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-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]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate is CC1(COc2nc(Cl)nc3c2cnn3C2CCCCO2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate?
The InChIKey is PGVLDLGHDZNXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O4/c1-19(2,3)30-18(27)25-10-20(4,11-25)12-29-16-13-9-22-26(14-7-5-6-8-28-14)15(13)23-17(21)24-16/h9,14H,5-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[[6-chloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]-3-methylazetidine-1-carboxylate has a molecular weight of 437.93 g/mol, XLogP of 3.81, 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]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 137459642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).