[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

C26H25FN6O4S — CID 162773045

IUPAC[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
SMILESO=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)nc2C1
InChIInChI=1S/C26H25FN6O4S/c27-22-13-20(4-5-21(22)26-29-8-11-37-26)38(35,36)33-15-18-14-30-25(31-23(18)16-33)24(34)17-2-1-3-19(12-17)32-9-6-28-7-10-32/h1-5,8,11-14,24,28,34H,6-7,9-10,15-16H2
InChIKeyTYKMRWHWNIOQBT-UHFFFAOYSA-N
MW536.59 g/mol
LogP2.47
Rot. Bonds6

About [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

[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 (PubChem CID 162773045) has the molecular formula C26H25FN6O4S and a molecular weight of 536.59 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-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)methanol
PubChem CID162773045
Molecular FormulaC26H25FN6O4S
Molecular Weight536.59 g/mol
Exact Mass536.16
IUPAC Name[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
SMILESO=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)nc2C1
InChIInChI=1S/C26H25FN6O4S/c27-22-13-20(4-5-21(22)26-29-8-11-37-26)38(35,36)33-15-18-14-30-25(31-23(18)16-33)24(34)17-2-1-3-19(12-17)32-9-6-28-7-10-32/h1-5,8,11-14,24,28,34H,6-7,9-10,15-16H2
InChIKeyTYKMRWHWNIOQBT-UHFFFAOYSA-N
XLogP2.47
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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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-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)methanol (CID 162773045) is [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.
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-piperazin-1-ylphenyl)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-piperazin-1-ylphenyl)methanol is O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)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]-(3-piperazin-1-ylphenyl)methanol?
The InChIKey is TYKMRWHWNIOQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O4S/c27-22-13-20(4-5-21(22)26-29-8-11-37-26)38(35,36)33-15-18-14-30-25(31-23(18)16-33)24(34)17-2-1-3-19(12-17)32-9-6-28-7-10-32/h1-5,8,11-14,24,28,34H,6-7,9-10,15-16H2.
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-piperazin-1-ylphenyl)methanol?
[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 has a molecular weight of 536.59 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-piperazin-1-ylphenyl)methanol is sourced from PubChem (CID 162773045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).