trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate

C13H15ClN4O2 — CID 165171851

IUPACtrans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C13H15ClN4O2/c1-20-12(19)10-4-2-3-8(10)7-18-11-9(6-16-18)5-15-13(14)17-11/h5-6,8,10H,2-4,7H2,1H3/t8-,10-/m1/s1
InChIKeyMPBIMZAPZCUGPE-PSASIEDQSA-N
MW294.74 g/mol
LogP2.07
Rot. Bonds3

About trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate

trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate (PubChem CID 165171851) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate
PubChem CID165171851
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Nametrans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C13H15ClN4O2/c1-20-12(19)10-4-2-3-8(10)7-18-11-9(6-16-18)5-15-13(14)17-11/h5-6,8,10H,2-4,7H2,1H3/t8-,10-/m1/s1
InChIKeyMPBIMZAPZCUGPE-PSASIEDQSA-N
XLogP2.07
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate (CID 165171851) is trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H]1Cn1ncc2cnc(Cl)nc21.
What is the InChIKey of trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate?
The InChIKey is MPBIMZAPZCUGPE-PSASIEDQSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-20-12(19)10-4-2-3-8(10)7-18-11-9(6-16-18)5-15-13(14)17-11/h5-6,8,10H,2-4,7H2,1H3/t8-,10-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate?
trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate has a molecular weight of 294.74 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 165171851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).