N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride

C15H24ClN5 — CID 135731700

IUPACN-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
SMILESCCCC/N=c1\ncn(CCC)c2nc(C3CC3)[nH]c12.Cl
InChIInChI=1S/C15H23N5.ClH/c1-3-5-8-16-14-12-15(20(9-4-2)10-17-14)19-13(18-12)11-6-7-11;/h10-11H,3-9H2,1-2H3,(H,18,19);1H/b16-14-;
InChIKeyLLSXWUMVCAAVQO-ULQCMBKMSA-N
MW309.85 g/mol
LogP3.17
Rot. Bonds6

About N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride

N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride (PubChem CID 135731700) has the molecular formula C15H24ClN5 and a molecular weight of 309.85 g/mol. Its IUPAC name is N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride.

Molecular Properties

Compound NameN-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
PubChem CID135731700
Molecular FormulaC15H24ClN5
Molecular Weight309.85 g/mol
Exact Mass309.17
IUPAC NameN-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride
SMILESCCCC/N=c1\ncn(CCC)c2nc(C3CC3)[nH]c12.Cl
InChIInChI=1S/C15H23N5.ClH/c1-3-5-8-16-14-12-15(20(9-4-2)10-17-14)19-13(18-12)11-6-7-11;/h10-11H,3-9H2,1-2H3,(H,18,19);1H/b16-14-;
InChIKeyLLSXWUMVCAAVQO-ULQCMBKMSA-N
XLogP3.17
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride?
The IUPAC name of N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride (CID 135731700) is N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride.
What is the SMILES notation for N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride?
The canonical SMILES for N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride is CCCC/N=c1\ncn(CCC)c2nc(C3CC3)[nH]c12.Cl.
What is the InChIKey of N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride?
The InChIKey is LLSXWUMVCAAVQO-ULQCMBKMSA-N. The full InChI is InChI=1S/C15H23N5.ClH/c1-3-5-8-16-14-12-15(20(9-4-2)10-17-14)19-13(18-12)11-6-7-11;/h10-11H,3-9H2,1-2H3,(H,18,19);1H/b16-14-;.
What are the key properties of N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride?
N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride has a molecular weight of 309.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-8-cyclopropyl-3-propyl-7H-purin-6-imine;hydrochloride is sourced from PubChem (CID 135731700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).