3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one

C23H24N4O4 — CID 167359918

IUPAC3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(O)CCOc1ccc(-c2cn(-c3cccnc3)c3ncn(CO)c(=O)c23)cc1
InChIInChI=1S/C23H24N4O4/c1-23(2,30)9-11-31-18-7-5-16(6-8-18)19-13-27(17-4-3-10-24-12-17)21-20(19)22(29)26(15-28)14-25-21/h3-8,10,12-14,28,30H,9,11,15H2,1-2H3
InChIKeyQWBKWIFKJVOOBU-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.74
Rot. Bonds7

About 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one

3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 167359918) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one
PubChem CID167359918
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(O)CCOc1ccc(-c2cn(-c3cccnc3)c3ncn(CO)c(=O)c23)cc1
InChIInChI=1S/C23H24N4O4/c1-23(2,30)9-11-31-18-7-5-16(6-8-18)19-13-27(17-4-3-10-24-12-17)21-20(19)22(29)26(15-28)14-25-21/h3-8,10,12-14,28,30H,9,11,15H2,1-2H3
InChIKeyQWBKWIFKJVOOBU-UHFFFAOYSA-N
XLogP2.74
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671500
7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138555680
5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 161172443
3-[4-(2-methoxyethoxy)phenyl]-1-pyridin-3-yl-5H-pyrrolo[3,2-c]pyridin-4-one
CID 146627206
dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite
CID 138555911
3-hydroxy-5-(4-hydroxyphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 166138087
5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate
CID 158562090
7-(6-amino-3-pyridinyl)-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671271
7-(3-chloro-4-fluorophenyl)-3-ethyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 139219379
2-[[5-(4-chloro-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]ethanol
CID 146670143
1-[[5-(4-chloro-1-phenylpyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 146671524
4-(4-methoxyphenoxy)-2-methylbutan-2-ol
CID 79361726

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one (CID 167359918) is 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one is CC(C)(O)CCOc1ccc(-c2cn(-c3cccnc3)c3ncn(CO)c(=O)c23)cc1.
What is the InChIKey of 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QWBKWIFKJVOOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-23(2,30)9-11-31-18-7-5-16(6-8-18)19-13-27(17-4-3-10-24-12-17)21-20(19)22(29)26(15-28)14-25-21/h3-8,10,12-14,28,30H,9,11,15H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one?
3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 420.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167359918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).