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

C30H26FN7OS2 — CID 67002221

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

N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 67002221) has the molecular formula C30H26FN7OS2 and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 67002221
• Molecular Formula: C30H26FN7OS2
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.16
• IUPAC Name: N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)S(=O)N=Cc1cnc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)s1
• InChI: InChI=1S/C30H26FN7OS2/c1-30(2,3)41(39)36-16-24-15-32-29(40-24)20-7-9-26-25(13-20)28(34-18-33-26)37-23-8-10-27-21(12-23)14-35-38(27)17-19-5-4-6-22(31)11-19/h4-16,18H,17H2,1-3H3,(H,33,34,37)
• InChIKey: AMWALVNSAAPFOT-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 97.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 67002221) is N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide.

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

The canonical SMILES for N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1cnc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)s1.

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

The InChIKey is AMWALVNSAAPFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7OS2/c1-30(2,3)41(39)36-16-24-15-32-29(40-24)20-7-9-26-25(13-20)28(34-18-33-26)37-23-8-10-27-21(12-23)14-35-38(27)17-19-5-4-6-22(31)11-19/h4-16,18H,17H2,1-3H3,(H,33,34,37).

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

N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 583.72 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]-1,3-thiazol-5-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67002221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).