3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H13ClN6O — CID 118689248

IUPAC3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C13H13ClN6O/c14-13-19-11-9(16-4-17-11)12(20-13)18-8-6-2-1-5(3-6)7(8)10(15)21/h1-2,4-8H,3H2,(H2,15,21)(H2,16,17,18,19,20)
InChIKeyHCPLSDZXOIOQPT-UHFFFAOYSA-N
MW304.74 g/mol
LogP1.09
Rot. Bonds3

About 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 118689248) has the molecular formula C13H13ClN6O and a molecular weight of 304.74 g/mol. Its IUPAC name is 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID118689248
Molecular FormulaC13H13ClN6O
Molecular Weight304.74 g/mol
Exact Mass304.08
IUPAC Name3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C13H13ClN6O/c14-13-19-11-9(16-4-17-11)12(20-13)18-8-6-2-1-5(3-6)7(8)10(15)21/h1-2,4-8H,3H2,(H2,15,21)(H2,16,17,18,19,20)
InChIKeyHCPLSDZXOIOQPT-UHFFFAOYSA-N
XLogP1.09
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 118689248) is 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1C2C=CC(C2)C1Nc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is HCPLSDZXOIOQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O/c14-13-19-11-9(16-4-17-11)12(20-13)18-8-6-2-1-5(3-6)7(8)10(15)21/h1-2,4-8H,3H2,(H2,15,21)(H2,16,17,18,19,20).
What are the key properties of 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 304.74 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7H-purin-6-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 118689248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).