9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine

C22H30BrN5 — CID 10694584

IUPAC9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine
SMILESCCCCN(CC)c1nc(C)nc2c1nc(C)n2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H30BrN5/c1-7-9-12-27(8-2)21-20-22(25-15(5)24-21)28(16(6)26-20)19-11-10-17(14(3)4)13-18(19)23/h10-11,13-14H,7-9,12H2,1-6H3
InChIKeyXMBUSLAAFNHEDA-UHFFFAOYSA-N
MW444.42 g/mol
LogP5.94
Rot. Bonds7

About 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine

9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine (PubChem CID 10694584) has the molecular formula C22H30BrN5 and a molecular weight of 444.42 g/mol. Its IUPAC name is 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine.

Molecular Properties

Compound Name9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine
PubChem CID10694584
Molecular FormulaC22H30BrN5
Molecular Weight444.42 g/mol
Exact Mass443.17
IUPAC Name9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine
SMILESCCCCN(CC)c1nc(C)nc2c1nc(C)n2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C22H30BrN5/c1-7-9-12-27(8-2)21-20-22(25-15(5)24-21)28(16(6)26-20)19-11-10-17(14(3)4)13-18(19)23/h10-11,13-14H,7-9,12H2,1-6H3
InChIKeyXMBUSLAAFNHEDA-UHFFFAOYSA-N
XLogP5.94
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine?
The IUPAC name of 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine (CID 10694584) is 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine.
What is the SMILES notation for 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine?
The canonical SMILES for 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine is CCCCN(CC)c1nc(C)nc2c1nc(C)n2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine?
The InChIKey is XMBUSLAAFNHEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5/c1-7-9-12-27(8-2)21-20-22(25-15(5)24-21)28(16(6)26-20)19-11-10-17(14(3)4)13-18(19)23/h10-11,13-14H,7-9,12H2,1-6H3.
What are the key properties of 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine?
9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine has a molecular weight of 444.42 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyl-2,8-dimethylpurin-6-amine is sourced from PubChem (CID 10694584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).