6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine

C12H16N6 — CID 138582572

IUPAC6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine
SMILESNc1nc(N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2[nH]cnc2n1
InChIInChI=1S/C12H16N6/c13-12-17-10-9(14-5-15-10)11(18-12)16-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H4,13,14,15,16,17,18)/t6-,7-,8-/m1/s1
InChIKeyBONPWGJUPTVVOI-BWZBUEFSSA-N
MW244.30 g/mol
LogP1.54
Rot. Bonds2

About 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine

6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine (PubChem CID 138582572) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine
PubChem CID138582572
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine
SMILESNc1nc(N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2[nH]cnc2n1
InChIInChI=1S/C12H16N6/c13-12-17-10-9(14-5-15-10)11(18-12)16-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H4,13,14,15,16,17,18)/t6-,7-,8-/m1/s1
InChIKeyBONPWGJUPTVVOI-BWZBUEFSSA-N
XLogP1.54
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine (CID 138582572) is 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine is Nc1nc(N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2[nH]cnc2n1.
What is the InChIKey of 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine?
The InChIKey is BONPWGJUPTVVOI-BWZBUEFSSA-N. The full InChI is InChI=1S/C12H16N6/c13-12-17-10-9(14-5-15-10)11(18-12)16-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2,(H4,13,14,15,16,17,18)/t6-,7-,8-/m1/s1.
What are the key properties of 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine?
6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine has a molecular weight of 244.30 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 138582572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).