[2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate

C29H46N7O4+ — CID 162338850

About [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate

[2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate (PubChem CID 162338850) has the molecular formula C29H46N7O4+ and a molecular weight of 556.73 g/mol. Its IUPAC name is [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate.

Molecular Properties

• Compound Name: [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate
• PubChem CID: 162338850
• Molecular Formula: C29H46N7O4+
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.36
• IUPAC Name: [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate
• SMILES: CCN(CC)CCCNc1nc(NC2CCN(Cc3ccccc3[NH2+]O)CC2)c2cc(OC)c(OC)cc2n1.O
• InChI: InChI=1S/C29H43N7O3.H2O/c1-5-35(6-2)15-9-14-30-29-32-25-19-27(39-4)26(38-3)18-23(25)28(33-29)31-22-12-16-36(17-13-22)20-21-10-7-8-11-24(21)34-37;/h7-8,10-11,18-19,22,34,37H,5-6,9,12-17,20H2,1-4H3,(H2,30,31,32,33);1H2/p+1
• InChIKey: BVUNAGANZHDSQP-UHFFFAOYSA-O
• XLogP: 2.63
• TPSA: 143.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate?

The IUPAC name of [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate (CID 162338850) is [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate.

What is the SMILES notation for [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate?

The canonical SMILES for [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate is CCN(CC)CCCNc1nc(NC2CCN(Cc3ccccc3[NH2+]O)CC2)c2cc(OC)c(OC)cc2n1.O.

What is the InChIKey of [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate?

The InChIKey is BVUNAGANZHDSQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H43N7O3.H2O/c1-5-35(6-2)15-9-14-30-29-32-25-19-27(39-4)26(38-3)18-23(25)28(33-29)31-22-12-16-36(17-13-22)20-21-10-7-8-11-24(21)34-37;/h7-8,10-11,18-19,22,34,37H,5-6,9,12-17,20H2,1-4H3,(H2,30,31,32,33);1H2/p+1.

What are the key properties of [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate?

[2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate has a molecular weight of 556.73 g/mol, XLogP of 2.63, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[2-[3-(diethylamino)propylamino]-6,7-dimethoxyquinazolin-4-yl]amino]piperidin-1-yl]methyl]phenyl]-hydroxyazanium;hydrate is sourced from PubChem (CID 162338850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).