[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

C28H29FN6O4S — CID 162773079

About [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

[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 (PubChem CID 162773079) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 162773079
• Molecular Formula: C28H29FN6O4S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.20
• IUPAC Name: [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
• SMILES: Cc1nc(C(O)c2cccc(N3CCN(C)CC3)c2)nc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)c(F)c1)C2
• InChI: InChI=1S/C28H29FN6O4S/c1-18-23-16-35(40(37,38)21-6-7-22(24(29)15-21)28-30-8-13-39-28)17-25(23)32-27(31-18)26(36)19-4-3-5-20(14-19)34-11-9-33(2)10-12-34/h3-8,13-15,26,36H,9-12,16-17H2,1-2H3
• InChIKey: GEDMLEKBBNGZFT-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 115.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.12
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-4-methyl-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-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol (CID 162773079) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cc1nc(C(O)c2cccc(N3CCN(C)CC3)c2)nc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)c(F)c1)C2.

What is the InChIKey of [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?

The InChIKey is GEDMLEKBBNGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-18-23-16-35(40(37,38)21-6-7-22(24(29)15-21)28-30-8-13-39-28)17-25(23)32-27(31-18)26(36)19-4-3-5-20(14-19)34-11-9-33(2)10-12-34/h3-8,13-15,26,36H,9-12,16-17H2,1-2H3.

What are the key properties of [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?

[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 has a molecular weight of 564.64 g/mol, XLogP of 3.12, 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-4-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol is sourced from PubChem (CID 162773079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).