[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol

C23H19FN4O5S — CID 162477336

IUPAC[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol
SMILESCOc1cccc(C(O)c2ncc3c(n2)CN(S(=O)(=O)c2ccc(-c4ncco4)c(F)c2)C3)c1
InChIInChI=1S/C23H19FN4O5S/c1-32-16-4-2-3-14(9-16)21(29)22-26-11-15-12-28(13-20(15)27-22)34(30,31)17-5-6-18(19(24)10-17)23-25-7-8-33-23/h2-11,21,29H,12-13H2,1H3
InChIKeyWUMBCFWBQOLFDN-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.07
Rot. Bonds6

About [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol

[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol (PubChem CID 162477336) has the molecular formula C23H19FN4O5S and a molecular weight of 482.49 g/mol. Its IUPAC name is [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol.

Molecular Properties

Compound Name[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol
PubChem CID162477336
Molecular FormulaC23H19FN4O5S
Molecular Weight482.49 g/mol
Exact Mass482.11
IUPAC Name[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol
SMILESCOc1cccc(C(O)c2ncc3c(n2)CN(S(=O)(=O)c2ccc(-c4ncco4)c(F)c2)C3)c1
InChIInChI=1S/C23H19FN4O5S/c1-32-16-4-2-3-14(9-16)21(29)22-26-11-15-12-28(13-20(15)27-22)34(30,31)17-5-6-18(19(24)10-17)23-25-7-8-33-23/h2-11,21,29H,12-13H2,1H3
InChIKeyWUMBCFWBQOLFDN-UHFFFAOYSA-N
XLogP3.07
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol?
The IUPAC name of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol (CID 162477336) is [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol.
What is the SMILES notation for [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol?
The canonical SMILES for [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol is COc1cccc(C(O)c2ncc3c(n2)CN(S(=O)(=O)c2ccc(-c4ncco4)c(F)c2)C3)c1.
What is the InChIKey of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol?
The InChIKey is WUMBCFWBQOLFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5S/c1-32-16-4-2-3-14(9-16)21(29)22-26-11-15-12-28(13-20(15)27-22)34(30,31)17-5-6-18(19(24)10-17)23-25-7-8-33-23/h2-11,21,29H,12-13H2,1H3.
What are the key properties of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol?
[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol has a molecular weight of 482.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-methoxyphenyl)methanol is sourced from PubChem (CID 162477336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).