2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid

C27H28N6O5S — CID 146025939

About 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid

2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid (PubChem CID 146025939) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid
• PubChem CID: 146025939
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid
• SMILES: CC(C)NC(=O)COc1cccc(-c2ncc3c(Nc4ccc5[nH]ncc5c4)cccc3n2)c1.CS(=O)(=O)O
• InChI: InChI=1S/C26H24N6O2.CH4O3S/c1-16(2)29-25(33)15-34-20-6-3-5-17(12-20)26-27-14-21-23(7-4-8-24(21)31-26)30-19-9-10-22-18(11-19)13-28-32-22;1-5(2,3)4/h3-14,16,30H,15H2,1-2H3,(H,28,32)(H,29,33);1H3,(H,2,3,4)
• InChIKey: BGNMZPDNJWWQCU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid?

The IUPAC name of 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid (CID 146025939) is 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid.

What is the SMILES notation for 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid?

The canonical SMILES for 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid is CC(C)NC(=O)COc1cccc(-c2ncc3c(Nc4ccc5[nH]ncc5c4)cccc3n2)c1.CS(=O)(=O)O.

What is the InChIKey of 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid?

The InChIKey is BGNMZPDNJWWQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2.CH4O3S/c1-16(2)29-25(33)15-34-20-6-3-5-17(12-20)26-27-14-21-23(7-4-8-24(21)31-26)30-19-9-10-22-18(11-19)13-28-32-22;1-5(2,3)4/h3-14,16,30H,15H2,1-2H3,(H,28,32)(H,29,33);1H3,(H,2,3,4).

What are the key properties of 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid?

2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid has a molecular weight of 548.63 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid is sourced from PubChem (CID 146025939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).