N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide

C27H30IN6O3P — CID 174379748

About N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide

N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide (PubChem CID 174379748) has the molecular formula C27H30IN6O3P and a molecular weight of 644.45 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide
• PubChem CID: 174379748
• Molecular Formula: C27H30IN6O3P
• Molecular Weight: 644.45 g/mol
• Exact Mass: 644.12
• IUPAC Name: N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide
• SMILES: CC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cnn(PI)c3)c3cc(OC4CCC4)ccc3n2)c1
• InChI: InChI=1S/C27H30IN6O3P/c1-27(2,3)33-24(35)16-36-20-9-4-6-17(12-20)25-31-23-11-10-21(37-19-7-5-8-19)13-22(23)26(32-25)30-18-14-29-34(15-18)38-28/h4,6,9-15,19,38H,5,7-8,16H2,1-3H3,(H,33,35)(H,30,31,32)
• InChIKey: IVXGRCXLTFQMHR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.45
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide?

The IUPAC name of N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide (CID 174379748) is N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide.

What is the SMILES notation for N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide?

The canonical SMILES for N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide is CC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cnn(PI)c3)c3cc(OC4CCC4)ccc3n2)c1.

What is the InChIKey of N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide?

The InChIKey is IVXGRCXLTFQMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30IN6O3P/c1-27(2,3)33-24(35)16-36-20-9-4-6-17(12-20)25-31-23-11-10-21(37-19-7-5-8-19)13-22(23)26(32-25)30-18-14-29-34(15-18)38-28/h4,6,9-15,19,38H,5,7-8,16H2,1-3H3,(H,33,35)(H,30,31,32).

What are the key properties of N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide?

N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 644.45 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[6-cyclobutyloxy-4-[(1-iodophosphanylpyrazol-4-yl)amino]quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 174379748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).