N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide

C31H27FN6O2S — CID 67001647

About N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide

N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 67001647) has the molecular formula C31H27FN6O2S and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 67001647
• Molecular Formula: C31H27FN6O2S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.19
• IUPAC Name: N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)S(=O)N=Cc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
• InChI: InChI=1S/C31H27FN6O2S/c1-31(2,3)41(39)36-17-25-9-12-29(40-25)21-7-10-27-26(15-21)30(34-19-33-27)37-24-8-11-28-22(14-24)16-35-38(28)18-20-5-4-6-23(32)13-20/h4-17,19H,18H2,1-3H3,(H,33,34,37)
• InChIKey: MREAGFRPTNFKPK-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 98.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 67001647) is N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1.

What is the InChIKey of N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is MREAGFRPTNFKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2S/c1-31(2,3)41(39)36-17-25-9-12-29(40-25)21-7-10-27-26(15-21)30(34-19-33-27)37-24-8-11-28-22(14-24)16-35-38(28)18-20-5-4-6-23(32)13-20/h4-17,19H,18H2,1-3H3,(H,33,34,37).

What are the key properties of N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide?

N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 566.66 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67001647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).