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

C22H17FN4O4S — CID 162477322

IUPAC[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-phenylmethanol
SMILESO=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3ccccc3)nc2C1
InChIInChI=1S/C22H17FN4O4S/c23-18-10-16(6-7-17(18)22-24-8-9-31-22)32(29,30)27-12-15-11-25-21(26-19(15)13-27)20(28)14-4-2-1-3-5-14/h1-11,20,28H,12-13H2
InChIKeyKZMUGSGCYJLRJB-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.06
Rot. Bonds5

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

[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-phenylmethanol (PubChem CID 162477322) has the molecular formula C22H17FN4O4S and a molecular weight of 452.47 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]-phenylmethanol.

Molecular Properties

Compound Name[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-phenylmethanol
PubChem CID162477322
Molecular FormulaC22H17FN4O4S
Molecular Weight452.47 g/mol
Exact Mass452.10
IUPAC Name[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-phenylmethanol
SMILESO=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3ccccc3)nc2C1
InChIInChI=1S/C22H17FN4O4S/c23-18-10-16(6-7-17(18)22-24-8-9-31-22)32(29,30)27-12-15-11-25-21(26-19(15)13-27)20(28)14-4-2-1-3-5-14/h1-11,20,28H,12-13H2
InChIKeyKZMUGSGCYJLRJB-UHFFFAOYSA-N
XLogP3.06
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-Fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
CID 146446513
[6-[3-Fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol
CID 162477319
[3-(3,4-Dimethylpiperazin-1-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol
CID 162477329
[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
[3-(4-Methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
CID 162773040
[6-[3-Fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(3-piperazin-1-ylphenyl)methanol
CID 162773045
[2-[3-Fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162773048
[2-(4-Methylpiperazin-1-yl)phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
CID 162773051
[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-[6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanol
CID 162773067
(S)-[3-[3-(dimethylamino)azetidin-1-yl]phenyl]-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
CID 162773072
[2-[3-Fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-3-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162773075
[6-[3-Fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162773079

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]-phenylmethanol?
The IUPAC name of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-phenylmethanol (CID 162477322) is [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-phenylmethanol.
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]-phenylmethanol?
The canonical SMILES for [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-phenylmethanol is O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3ccccc3)nc2C1.
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]-phenylmethanol?
The InChIKey is KZMUGSGCYJLRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4S/c23-18-10-16(6-7-17(18)22-24-8-9-31-22)32(29,30)27-12-15-11-25-21(26-19(15)13-27)20(28)14-4-2-1-3-5-14/h1-11,20,28H,12-13H2.
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]-phenylmethanol?
[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-phenylmethanol has a molecular weight of 452.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-phenylmethanol is sourced from PubChem (CID 162477322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).