6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile

C17H17BrN6 — CID 24776567

IUPAC6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3ccc(Br)cc3)nc(C#N)nc21
InChIInChI=1S/C17H17BrN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,11H,2-3,8,10H2,1H3,(H,20,22,23)
InChIKeyFBLDERZZYCKZFZ-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.87
Rot. Bonds6

About 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile

6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile (PubChem CID 24776567) has the molecular formula C17H17BrN6 and a molecular weight of 385.27 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile
PubChem CID24776567
Molecular FormulaC17H17BrN6
Molecular Weight385.27 g/mol
Exact Mass384.07
IUPAC Name6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3ccc(Br)cc3)nc(C#N)nc21
InChIInChI=1S/C17H17BrN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,11H,2-3,8,10H2,1H3,(H,20,22,23)
InChIKeyFBLDERZZYCKZFZ-UHFFFAOYSA-N
XLogP3.87
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile?
The IUPAC name of 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile (CID 24776567) is 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile.
What is the SMILES notation for 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile?
The canonical SMILES for 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile is CCCCn1cnc2c(NCc3ccc(Br)cc3)nc(C#N)nc21.
What is the InChIKey of 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile?
The InChIKey is FBLDERZZYCKZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,11H,2-3,8,10H2,1H3,(H,20,22,23).
What are the key properties of 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile?
6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile has a molecular weight of 385.27 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methylamino]-9-butylpurine-2-carbonitrile is sourced from PubChem (CID 24776567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).