3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid

C33H35FN6O5S — CID 69136484

About 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid

3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid (PubChem CID 69136484) has the molecular formula C33H35FN6O5S and a molecular weight of 646.75 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
• PubChem CID: 69136484
• Molecular Formula: C33H35FN6O5S
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.24
• IUPAC Name: 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CC5CCN(C)CC5)c4)ncn3)cc2)cc1F.O=CO
• InChI: InChI=1S/C32H33FN6O3S.CH2O2/c1-38-14-11-22(12-15-38)20-39-16-13-24-17-23(3-9-30(24)39)29-19-32(35-21-34-29)36-25-4-6-26(7-5-25)37-43(40,41)27-8-10-31(42-2)28(33)18-27;2-1-3/h3-10,13,16-19,21-22,37H,11-12,14-15,20H2,1-2H3,(H,34,35,36);1H,(H,2,3)
• InChIKey: VMHYZMVSELWXPR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid?

The IUPAC name of 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid (CID 69136484) is 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid.

What is the SMILES notation for 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid?

The canonical SMILES for 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid is COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CC5CCN(C)CC5)c4)ncn3)cc2)cc1F.O=CO.

What is the InChIKey of 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid?

The InChIKey is VMHYZMVSELWXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O3S.CH2O2/c1-38-14-11-22(12-15-38)20-39-16-13-24-17-23(3-9-30(24)39)29-19-32(35-21-34-29)36-25-4-6-26(7-5-25)37-43(40,41)27-8-10-31(42-2)28(33)18-27;2-1-3/h3-10,13,16-19,21-22,37H,11-12,14-15,20H2,1-2H3,(H,34,35,36);1H,(H,2,3).

What are the key properties of 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid?

3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid has a molecular weight of 646.75 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid is sourced from PubChem (CID 69136484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).