[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

C28H30N6O4S — CID 162477329

About [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

[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 (PubChem CID 162477329) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 162477329
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: [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
• SMILES: CC1CN(c2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CCN1C
• InChI: InChI=1S/C28H30N6O4S/c1-19-16-33(12-11-32(19)2)23-5-3-4-21(14-23)26(35)27-30-15-22-17-34(18-25(22)31-27)39(36,37)24-8-6-20(7-9-24)28-29-10-13-38-28/h3-10,13-15,19,26,35H,11-12,16-18H2,1-2H3
• InChIKey: VJZXIVPMTQLKHV-UHFFFAOYSA-N
• XLogP: 3.06
• 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	546.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC1CN(c2cccc(C(O)c3ncc4c(n3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CCN1C.

What is the InChIKey of [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?

The InChIKey is VJZXIVPMTQLKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-19-16-33(12-11-32(19)2)23-5-3-4-21(14-23)26(35)27-30-15-22-17-34(18-25(22)31-27)39(36,37)24-8-6-20(7-9-24)28-29-10-13-38-28/h3-10,13-15,19,26,35H,11-12,16-18H2,1-2H3.

What are the key properties of [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?

[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 has a molecular weight of 546.65 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 162477329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).