cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate

C14H17ClN4O2 — CID 165171783

IUPACcis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H](n2ncc3cnc(Cl)nc32)C1
InChIInChI=1S/C14H17ClN4O2/c1-2-21-13(20)9-4-3-5-11(6-9)19-12-10(8-17-19)7-16-14(15)18-12/h7-9,11H,2-6H2,1H3/t9-,11+/m0/s1
InChIKeyWAJYAEKJERVIDG-GXSJLCMTSA-N
MW308.77 g/mol
LogP2.77
Rot. Bonds3

About cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate

cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate (PubChem CID 165171783) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
PubChem CID165171783
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Namecis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H](n2ncc3cnc(Cl)nc32)C1
InChIInChI=1S/C14H17ClN4O2/c1-2-21-13(20)9-4-3-5-11(6-9)19-12-10(8-17-19)7-16-14(15)18-12/h7-9,11H,2-6H2,1H3/t9-,11+/m0/s1
InChIKeyWAJYAEKJERVIDG-GXSJLCMTSA-N
XLogP2.77
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate (CID 165171783) is cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCC[C@@H](n2ncc3cnc(Cl)nc32)C1.
What is the InChIKey of cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is WAJYAEKJERVIDG-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-2-21-13(20)9-4-3-5-11(6-9)19-12-10(8-17-19)7-16-14(15)18-12/h7-9,11H,2-6H2,1H3/t9-,11+/m0/s1.
What are the key properties of cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 308.77 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 165171783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).