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

C28H30N6O5S — CID 162773103

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

[4-methoxy-6-[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 162773103) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is [4-methoxy-6-[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: [4-methoxy-6-[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: 162773103
• Molecular Formula: C28H30N6O5S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.20
• IUPAC Name: [4-methoxy-6-[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: COc1nc(C(O)c2cccc(N3CCN(C)CC3)c2)nc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2
• InChI: InChI=1S/C28H30N6O5S/c1-32-11-13-33(14-12-32)21-5-3-4-20(16-21)25(35)26-30-24-18-34(17-23(24)28(31-26)38-2)40(36,37)22-8-6-19(7-9-22)27-29-10-15-39-27/h3-10,15-16,25,35H,11-14,17-18H2,1-2H3
• InChIKey: ISXOIARJYGWTOR-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 125.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-6-[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 [4-methoxy-6-[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 162773103) is [4-methoxy-6-[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 [4-methoxy-6-[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 [4-methoxy-6-[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 COc1nc(C(O)c2cccc(N3CCN(C)CC3)c2)nc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2.

What is the InChIKey of [4-methoxy-6-[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 ISXOIARJYGWTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S/c1-32-11-13-33(14-12-32)21-5-3-4-20(16-21)25(35)26-30-24-18-34(17-23(24)28(31-26)38-2)40(36,37)22-8-6-19(7-9-22)27-29-10-15-39-27/h3-10,15-16,25,35H,11-14,17-18H2,1-2H3.

What are the key properties of [4-methoxy-6-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-[3-(4-methylpiperazin-1-yl)phenyl]methanol?

[4-methoxy-6-[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 562.65 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-6-[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 162773103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).