methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate

C11H11ClN4O2 — CID 165171868

IUPACmethyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2ncc3cnc(Cl)nc32)C1
InChIInChI=1S/C11H11ClN4O2/c1-18-10(17)6-2-8(3-6)16-9-7(5-14-16)4-13-11(12)15-9/h4-6,8H,2-3H2,1H3
InChIKeyUBCMZTMDSVYSQP-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.60
Rot. Bonds2

About methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate

methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate (PubChem CID 165171868) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate
PubChem CID165171868
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Namemethyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(n2ncc3cnc(Cl)nc32)C1
InChIInChI=1S/C11H11ClN4O2/c1-18-10(17)6-2-8(3-6)16-9-7(5-14-16)4-13-11(12)15-9/h4-6,8H,2-3H2,1H3
InChIKeyUBCMZTMDSVYSQP-UHFFFAOYSA-N
XLogP1.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate (CID 165171868) is methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate is COC(=O)C1CC(n2ncc3cnc(Cl)nc32)C1.
What is the InChIKey of methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate?
The InChIKey is UBCMZTMDSVYSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-18-10(17)6-2-8(3-6)16-9-7(5-14-16)4-13-11(12)15-9/h4-6,8H,2-3H2,1H3.
What are the key properties of methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate?
methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate has a molecular weight of 266.69 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 165171868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).