7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C23H22FN3O3 — CID 138555680

IUPAC7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(O)CCOc1ccc(-c2cn(-c3cccc(F)c3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H22FN3O3/c1-23(2,29)10-11-30-18-8-6-15(7-9-18)19-13-27(17-5-3-4-16(24)12-17)21-20(19)22(28)26-14-25-21/h3-9,12-14,29H,10-11H2,1-2H3,(H,25,26,28)
InChIKeyYORDLHLDRLLICO-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.06
Rot. Bonds6

About 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138555680) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID138555680
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(O)CCOc1ccc(-c2cn(-c3cccc(F)c3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C23H22FN3O3/c1-23(2,29)10-11-30-18-8-6-15(7-9-18)19-13-27(17-5-3-4-16(24)12-17)21-20(19)22(28)26-14-25-21/h3-9,12-14,29H,10-11H2,1-2H3,(H,25,26,28)
InChIKeyYORDLHLDRLLICO-UHFFFAOYSA-N
XLogP4.06
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138555680) is 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)(O)CCOc1ccc(-c2cn(-c3cccc(F)c3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YORDLHLDRLLICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-23(2,29)10-11-30-18-8-6-15(7-9-18)19-13-27(17-5-3-4-16(24)12-17)21-20(19)22(28)26-14-25-21/h3-9,12-14,29H,10-11H2,1-2H3,(H,25,26,28).
What are the key properties of 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 407.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138555680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).