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

C27H27FN6O4S — CID 162773107

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

[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol (PubChem CID 162773107) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 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-(4-methylpiperazin-1-yl)phenyl]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-(4-methylpiperazin-1-yl)phenyl]methanol
• PubChem CID: 162773107
• Molecular Formula: C27H27FN6O4S
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.18
• IUPAC Name: [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol
• SMILES: CN1CCN(c2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)c(F)c3)C4)c2)CC1
• InChI: InChI=1S/C27H27FN6O4S/c1-32-8-10-33(11-9-32)20-4-2-3-18(13-20)25(35)26-30-15-19-16-34(17-24(19)31-26)39(36,37)21-5-6-22(23(28)14-21)27-29-7-12-38-27/h2-7,12-15,25,35H,8-11,16-17H2,1H3
• InChIKey: WSRNUGSQMPELMW-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 115.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-methylpiperazin-1-yl)phenyl]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-(4-methylpiperazin-1-yl)phenyl]methanol (CID 162773107) is [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-[3-(4-methylpiperazin-1-yl)phenyl]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-(4-methylpiperazin-1-yl)phenyl]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-(4-methylpiperazin-1-yl)phenyl]methanol is CN1CCN(c2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)c(F)c3)C4)c2)CC1.

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-(4-methylpiperazin-1-yl)phenyl]methanol?

The InChIKey is WSRNUGSQMPELMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-32-8-10-33(11-9-32)20-4-2-3-18(13-20)25(35)26-30-15-19-16-34(17-24(19)31-26)39(36,37)21-5-6-22(23(28)14-21)27-29-7-12-38-27/h2-7,12-15,25,35H,8-11,16-17H2,1H3.

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-(4-methylpiperazin-1-yl)phenyl]methanol?

[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol has a molecular weight of 550.62 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)phenyl]methanol is sourced from PubChem (CID 162773107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).