N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride

C15H15BrClN5 — CID 140980840

IUPACN-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride
SMILESBrC1Cc2ccccc2C(Nc2ncnc3nc[nH]c23)C1.Cl
InChIInChI=1S/C15H14BrN5.ClH/c16-10-5-9-3-1-2-4-11(9)12(6-10)21-15-13-14(18-7-17-13)19-8-20-15;/h1-4,7-8,10,12H,5-6H2,(H2,17,18,19,20,21);1H
InChIKeyLDSNISSWCAOZBV-UHFFFAOYSA-N
MW380.68 g/mol
LogP3.64
Rot. Bonds2

About N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride

N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride (PubChem CID 140980840) has the molecular formula C15H15BrClN5 and a molecular weight of 380.68 g/mol. Its IUPAC name is N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride
PubChem CID140980840
Molecular FormulaC15H15BrClN5
Molecular Weight380.68 g/mol
Exact Mass379.02
IUPAC NameN-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride
SMILESBrC1Cc2ccccc2C(Nc2ncnc3nc[nH]c23)C1.Cl
InChIInChI=1S/C15H14BrN5.ClH/c16-10-5-9-3-1-2-4-11(9)12(6-10)21-15-13-14(18-7-17-13)19-8-20-15;/h1-4,7-8,10,12H,5-6H2,(H2,17,18,19,20,21);1H
InChIKeyLDSNISSWCAOZBV-UHFFFAOYSA-N
XLogP3.64
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.68
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride?
The IUPAC name of N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride (CID 140980840) is N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride.
What is the SMILES notation for N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride?
The canonical SMILES for N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride is BrC1Cc2ccccc2C(Nc2ncnc3nc[nH]c23)C1.Cl.
What is the InChIKey of N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride?
The InChIKey is LDSNISSWCAOZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5.ClH/c16-10-5-9-3-1-2-4-11(9)12(6-10)21-15-13-14(18-7-17-13)19-8-20-15;/h1-4,7-8,10,12H,5-6H2,(H2,17,18,19,20,21);1H.
What are the key properties of N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride?
N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride has a molecular weight of 380.68 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-6-amine;hydrochloride is sourced from PubChem (CID 140980840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).