N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide

C26H22FN7OS — CID 166810134

About N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide (PubChem CID 166810134) has the molecular formula C26H22FN7OS and a molecular weight of 499.58 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 166810134
• Molecular Formula: C26H22FN7OS
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide
• SMILES: Cc1cc(Nc2nc(SCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nc3ccccc23)n[nH]1
• InChI: InChI=1S/C26H22FN7OS/c1-15-12-23(34-33-15)31-24-19-4-2-3-5-21(19)30-26(32-24)36-14-16-6-8-17(9-7-16)25(35)29-22-11-10-18(27)13-20(22)28/h2-13H,14,28H2,1H3,(H,29,35)(H2,30,31,32,33,34)
• InChIKey: QHVDCRNODAZXPS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide (CID 166810134) is N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide is Cc1cc(Nc2nc(SCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nc3ccccc23)n[nH]1.

What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is QHVDCRNODAZXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7OS/c1-15-12-23(34-33-15)31-24-19-4-2-3-5-21(19)30-26(32-24)36-14-16-6-8-17(9-7-16)25(35)29-22-11-10-18(27)13-20(22)28/h2-13H,14,28H2,1H3,(H,29,35)(H2,30,31,32,33,34).

What are the key properties of N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide?

N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 499.58 g/mol, XLogP of 5.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 166810134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).