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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Related Compounds

3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
3-(6-morpholino-9H-purin-2-yl)phenol
CID 16049458
4-(6-morpholino-9H-purin-2-yl)phenol
CID 135955186
3-(8-Morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl)phenol
CID 9922221
3-(2-morpholino-7-(pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24888918
3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070553
3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
3-(6-morpholino-9-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073081
3-(9-(1-((6-methoxypyridin-3-yl)methyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25073385
3-(6-morpholino-9-(1-((6-morpholinopyridin-3-yl)methyl)piperidin-4-yl)-9H-purin-2-yl)phenol
CID 25073388
3-(4-Morpholin-4-yl-7-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42632991
3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42635321

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).