2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine

C23H41N7O — CID 91403184

IUPAC2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(OC)n(CCCC=C(C)CCN(CC)CCC)c2n1
InChIInChI=1S/C23H41N7O/c1-6-9-14-25-22-27-20(24)19-21(28-22)30(23(26-19)31-5)16-11-10-12-18(4)13-17-29(8-3)15-7-2/h12H,6-11,13-17H2,1-5H3,(H3,24,25,27,28)
InChIKeyDZKHNUZOHSLWBB-UHFFFAOYSA-N
MW431.63 g/mol
LogP4.48
Rot. Bonds15

About 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine

2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine (PubChem CID 91403184) has the molecular formula C23H41N7O and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine.

Molecular Properties

Compound Name2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine
PubChem CID91403184
Molecular FormulaC23H41N7O
Molecular Weight431.63 g/mol
Exact Mass431.34
IUPAC Name2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(OC)n(CCCC=C(C)CCN(CC)CCC)c2n1
InChIInChI=1S/C23H41N7O/c1-6-9-14-25-22-27-20(24)19-21(28-22)30(23(26-19)31-5)16-11-10-12-18(4)13-17-29(8-3)15-7-2/h12H,6-11,13-17H2,1-5H3,(H3,24,25,27,28)
InChIKeyDZKHNUZOHSLWBB-UHFFFAOYSA-N
XLogP4.48
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-methoxy-9-methyl-7-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]purin-9-ium-6-amine
CID 44429696
N-methoxy-9-propan-2-yl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine
CID 44429743
N-[9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-yl]hydroxylamine bromide
CID 155569059
N-methoxy-9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-7-ium-6-amine
CID 11179289
7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-6-amine
CID 16730266
9-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-7-ium-6-amine
CID 44429794
2-[[9-Methyl-6-(3-methylbut-2-enylamino)purin-2-yl]amino]ethanol
CID 10802411
2,6,9-Trisubstituted purine deriv. 8
CID 6538913
9-methyl-N-[(2-methylpropan-2-yl)oxy]-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine
CID 44429742
N-methoxy-9-prop-2-enyl-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine
CID 44429745
3-[6-(methoxyamino)-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-9-yl]propanenitrile
CID 44429747
N-methoxy-9-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]purin-9-ium-6-amine
CID 44429754

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine?
The IUPAC name of 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine (CID 91403184) is 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine.
What is the SMILES notation for 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine?
The canonical SMILES for 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine is CCCCNc1nc(N)c2nc(OC)n(CCCC=C(C)CCN(CC)CCC)c2n1.
What is the InChIKey of 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine?
The InChIKey is DZKHNUZOHSLWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7O/c1-6-9-14-25-22-27-20(24)19-21(28-22)30(23(26-19)31-5)16-11-10-12-18(4)13-17-29(8-3)15-7-2/h12H,6-11,13-17H2,1-5H3,(H3,24,25,27,28).
What are the key properties of 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine?
2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine has a molecular weight of 431.63 g/mol, XLogP of 4.48, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine is sourced from PubChem (CID 91403184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).