[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid

C29H41N5O12S — CID 88503169

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid (PubChem CID 88503169) has the molecular formula C29H41N5O12S and a molecular weight of 683.74 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid.

Molecular Properties

• Compound Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid
• PubChem CID: 88503169
• Molecular Formula: C29H41N5O12S
• Molecular Weight: 683.74 g/mol
• Exact Mass: 683.25
• IUPAC Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid
• SMILES: COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O.OCC(CO)(CO)CO
• InChI: InChI=1S/C23H25N5O5.C5H12O4.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;6-1-5(2-7,3-8)4-9;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);6-9H,1-4H2;1H3,(H,2,3,4)
• InChIKey: UTDMBCPREXWZFZ-UHFFFAOYSA-N
• XLogP: -0.84
• TPSA: 247.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.74
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid?

The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid (CID 88503169) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid.

What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid?

The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid is COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O.OCC(CO)(CO)CO.

What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid?

The InChIKey is UTDMBCPREXWZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5.C5H12O4.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;6-1-5(2-7,3-8)4-9;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);6-9H,1-4H2;1H3,(H,2,3,4).

What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid?

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid has a molecular weight of 683.74 g/mol, XLogP of -0.84, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid is sourced from PubChem (CID 88503169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).