7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C21H19N3O3 — CID 138555700

IUPAC7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC[C@H](O)COc1ccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)cc1
InChIInChI=1S/C21H19N3O3/c1-14(25)12-27-17-9-7-15(8-10-17)18-11-24(16-5-3-2-4-6-16)20-19(18)22-13-23-21(20)26/h2-11,13-14,25H,12H2,1H3,(H,22,23,26)/t14-/m0/s1
InChIKeyXJYLAQYULHTVLD-AWEZNQCLSA-N
MW361.40 g/mol
LogP3.14
Rot. Bonds5

About 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 138555700) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID138555700
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC[C@H](O)COc1ccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)cc1
InChIInChI=1S/C21H19N3O3/c1-14(25)12-27-17-9-7-15(8-10-17)18-11-24(16-5-3-2-4-6-16)20-19(18)22-13-23-21(20)26/h2-11,13-14,25H,12H2,1H3,(H,22,23,26)/t14-/m0/s1
InChIKeyXJYLAQYULHTVLD-AWEZNQCLSA-N
XLogP3.14
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-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-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 138555700) is 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is C[C@H](O)COc1ccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)cc1.
What is the InChIKey of 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is XJYLAQYULHTVLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14(25)12-27-17-9-7-15(8-10-17)18-11-24(16-5-3-2-4-6-16)20-19(18)22-13-23-21(20)26/h2-11,13-14,25H,12H2,1H3,(H,22,23,26)/t14-/m0/s1.
What are the key properties of 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 361.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2S)-2-hydroxypropoxy]phenyl]-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 138555700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).