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

C12H13ClN4O2 — CID 165171721

IUPACtrans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](n2ncc3cnc(Cl)nc32)C1
InChIInChI=1S/C12H13ClN4O2/c1-19-11(18)7-2-3-9(4-7)17-10-8(6-15-17)5-14-12(13)16-10/h5-7,9H,2-4H2,1H3/t7-,9-/m0/s1
InChIKeyALKFAYNDCOMJFC-CBAPKCEASA-N
MW280.72 g/mol
LogP1.99
Rot. Bonds2

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

trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate (PubChem CID 165171721) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate
PubChem CID165171721
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Nametrans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](n2ncc3cnc(Cl)nc32)C1
InChIInChI=1S/C12H13ClN4O2/c1-19-11(18)7-2-3-9(4-7)17-10-8(6-15-17)5-14-12(13)16-10/h5-7,9H,2-4H2,1H3/t7-,9-/m0/s1
InChIKeyALKFAYNDCOMJFC-CBAPKCEASA-N
XLogP1.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate (CID 165171721) is trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](n2ncc3cnc(Cl)nc32)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate?
The InChIKey is ALKFAYNDCOMJFC-CBAPKCEASA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-19-11(18)7-2-3-9(4-7)17-10-8(6-15-17)5-14-12(13)16-10/h5-7,9H,2-4H2,1H3/t7-,9-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate?
trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate has a molecular weight of 280.72 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 165171721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).