5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C22H22N4O3 — CID 146671500

IUPAC5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(CO)COc1ccc(-c2cn(-c3cccnc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H22N4O3/c1-22(2,12-27)13-29-17-7-5-15(6-8-17)18-11-26(16-4-3-9-23-10-16)20-19(18)21(28)25-14-24-20/h3-11,14,27H,12-13H2,1-2H3,(H,24,25,28)
InChIKeyYLNRKHZHCYHPFE-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.17
Rot. Bonds6

About 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146671500) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146671500
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(CO)COc1ccc(-c2cn(-c3cccnc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H22N4O3/c1-22(2,12-27)13-29-17-7-5-15(6-8-17)18-11-26(16-4-3-9-23-10-16)20-19(18)21(28)25-14-24-20/h3-11,14,27H,12-13H2,1-2H3,(H,24,25,28)
InChIKeyYLNRKHZHCYHPFE-UHFFFAOYSA-N
XLogP3.17
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146671500) is 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)(CO)COc1ccc(-c2cn(-c3cccnc3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YLNRKHZHCYHPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22(2,12-27)13-29-17-7-5-15(6-8-17)18-11-26(16-4-3-9-23-10-16)20-19(18)21(28)25-14-24-20/h3-11,14,27H,12-13H2,1-2H3,(H,24,25,28).
What are the key properties of 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 390.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]-7-pyridin-3-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146671500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).