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

C13H15ClN4O2 — CID 165171923

IUPACtrans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H](n2ncc3cnc(Cl)nc32)C1
InChIInChI=1S/C13H15ClN4O2/c1-20-12(19)8-3-2-4-10(5-8)18-11-9(7-16-18)6-15-13(14)17-11/h6-8,10H,2-5H2,1H3/t8-,10-/m1/s1
InChIKeyZHFXXQCHGVKDAC-PSASIEDQSA-N
MW294.74 g/mol
LogP2.38
Rot. Bonds2

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

trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate (PubChem CID 165171923) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
PubChem CID165171923
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Nametrans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H](n2ncc3cnc(Cl)nc32)C1
InChIInChI=1S/C13H15ClN4O2/c1-20-12(19)8-3-2-4-10(5-8)18-11-9(7-16-18)6-15-13(14)17-11/h6-8,10H,2-5H2,1H3/t8-,10-/m1/s1
InChIKeyZHFXXQCHGVKDAC-PSASIEDQSA-N
XLogP2.38
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate (CID 165171923) is trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H](n2ncc3cnc(Cl)nc32)C1.
What is the InChIKey of trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is ZHFXXQCHGVKDAC-PSASIEDQSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-20-12(19)8-3-2-4-10(5-8)18-11-9(7-16-18)6-15-13(14)17-11/h6-8,10H,2-5H2,1H3/t8-,10-/m1/s1.
What are the key properties of trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate?
trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 294.74 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 165171923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).