9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine

C12H14ClN5 — CID 56679930

IUPAC9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine
SMILESNc1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1
InChIInChI=1S/C12H14ClN5/c13-10-9-11(17-12(14)16-10)18(5-15-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H2,14,16,17)/t6-,7+,8+/m0/s1
InChIKeyCGIUANFKJQRKIM-XLPZGREQSA-N
MW263.73 g/mol
LogP2.42
Rot. Bonds1

About 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine

9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine (PubChem CID 56679930) has the molecular formula C12H14ClN5 and a molecular weight of 263.73 g/mol. Its IUPAC name is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine.

Molecular Properties

Compound Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine
PubChem CID56679930
Molecular FormulaC12H14ClN5
Molecular Weight263.73 g/mol
Exact Mass263.09
IUPAC Name9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine
SMILESNc1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1
InChIInChI=1S/C12H14ClN5/c13-10-9-11(17-12(14)16-10)18(5-15-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H2,14,16,17)/t6-,7+,8+/m0/s1
InChIKeyCGIUANFKJQRKIM-XLPZGREQSA-N
XLogP2.42
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine?
The IUPAC name of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine (CID 56679930) is 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine.
What is the SMILES notation for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine?
The canonical SMILES for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine is Nc1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1.
What is the InChIKey of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine?
The InChIKey is CGIUANFKJQRKIM-XLPZGREQSA-N. The full InChI is InChI=1S/C12H14ClN5/c13-10-9-11(17-12(14)16-10)18(5-15-9)8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H2,14,16,17)/t6-,7+,8+/m0/s1.
What are the key properties of 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine?
9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine has a molecular weight of 263.73 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-chloropurin-2-amine is sourced from PubChem (CID 56679930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).