5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C24H25FN4O3 — CID 30686366

IUPAC5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C24H25FN4O3/c1-24(2,3)16-4-10-20(11-5-16)32-14-19(30)13-28-15-26-22-21(23(28)31)12-27-29(22)18-8-6-17(25)7-9-18/h4-12,15,19,30H,13-14H2,1-3H3/t19-/m0/s1
InChIKeyDJPHLHRRKSKYTE-IBGZPJMESA-N
MW436.49 g/mol
LogP3.46
Rot. Bonds6

About 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 30686366) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID30686366
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C24H25FN4O3/c1-24(2,3)16-4-10-20(11-5-16)32-14-19(30)13-28-15-26-22-21(23(28)31)12-27-29(22)18-8-6-17(25)7-9-18/h4-12,15,19,30H,13-14H2,1-3H3/t19-/m0/s1
InChIKeyDJPHLHRRKSKYTE-IBGZPJMESA-N
XLogP3.46
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 30686366) is 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)c1ccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DJPHLHRRKSKYTE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-24(2,3)16-4-10-20(11-5-16)32-14-19(30)13-28-15-26-22-21(23(28)31)12-27-29(22)18-8-6-17(25)7-9-18/h4-12,15,19,30H,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 436.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 30686366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).