7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C23H22FN3O2 — CID 158116034

IUPAC7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N([C@H](CO)c1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C23H22FN3O2/c1-14(2)18-5-3-4-6-19(18)22-25-12-16-11-21(29)27(23(16)26-22)20(13-28)15-7-9-17(24)10-8-15/h3-10,12,14,20,28H,11,13H2,1-2H3/t20-/m1/s1
InChIKeyNCUGLAIVCZROKI-HXUWFJFHSA-N
MW391.45 g/mol
LogP4.03
Rot. Bonds5

About 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158116034) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158116034
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N([C@H](CO)c1ccc(F)cc1)C(=O)C2
InChIInChI=1S/C23H22FN3O2/c1-14(2)18-5-3-4-6-19(18)22-25-12-16-11-21(29)27(23(16)26-22)20(13-28)15-7-9-17(24)10-8-15/h3-10,12,14,20,28H,11,13H2,1-2H3/t20-/m1/s1
InChIKeyNCUGLAIVCZROKI-HXUWFJFHSA-N
XLogP4.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158116034) is 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N([C@H](CO)c1ccc(F)cc1)C(=O)C2.
What is the InChIKey of 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NCUGLAIVCZROKI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-14(2)18-5-3-4-6-19(18)22-25-12-16-11-21(29)27(23(16)26-22)20(13-28)15-7-9-17(24)10-8-15/h3-10,12,14,20,28H,11,13H2,1-2H3/t20-/m1/s1.
What are the key properties of 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 391.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158116034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).