3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol

C19H22BrN5O2 — CID 25255258

IUPAC3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol
SMILESCCC(C)n1c(Br)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C19H22BrN5O2/c1-3-12(2)25-17-16(21-18(25)20)15(13-5-4-6-14(26)11-13)22-19(23-17)24-7-9-27-10-8-24/h4-6,11-12,26H,3,7-10H2,1-2H3
InChIKeyAMMHJQKRMUBOPV-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.77
Rot. Bonds4

About 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol

3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol (PubChem CID 25255258) has the molecular formula C19H22BrN5O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol.

Molecular Properties

Compound Name3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol
PubChem CID25255258
Molecular FormulaC19H22BrN5O2
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol
SMILESCCC(C)n1c(Br)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C19H22BrN5O2/c1-3-12(2)25-17-16(21-18(25)20)15(13-5-4-6-14(26)11-13)22-19(23-17)24-7-9-27-10-8-24/h4-6,11-12,26H,3,7-10H2,1-2H3
InChIKeyAMMHJQKRMUBOPV-UHFFFAOYSA-N
XLogP3.77
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol?
The IUPAC name of 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol (CID 25255258) is 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol.
What is the SMILES notation for 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol?
The canonical SMILES for 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol is CCC(C)n1c(Br)nc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol?
The InChIKey is AMMHJQKRMUBOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2/c1-3-12(2)25-17-16(21-18(25)20)15(13-5-4-6-14(26)11-13)22-19(23-17)24-7-9-27-10-8-24/h4-6,11-12,26H,3,7-10H2,1-2H3.
What are the key properties of 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol?
3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol has a molecular weight of 432.32 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)phenol is sourced from PubChem (CID 25255258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).