N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine

C26H34BrN6O6P — CID 22270174

About N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine

N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine (PubChem CID 22270174) has the molecular formula C26H34BrN6O6P and a molecular weight of 637.47 g/mol. Its IUPAC name is N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine
• PubChem CID: 22270174
• Molecular Formula: C26H34BrN6O6P
• Molecular Weight: 637.47 g/mol
• Exact Mass: 636.15
• IUPAC Name: N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine
• SMILES: CCOP(=O)(CN1CCN(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2[N+](=O)[O-])CC1)OCC
• InChI: InChI=1S/C26H34BrN6O6P/c1-3-38-40(36,39-4-2)19-32-12-10-31(11-13-32)9-6-14-37-25-17-23-22(16-24(25)33(34)35)26(29-18-28-23)30-21-8-5-7-20(27)15-21/h5,7-8,15-18H,3-4,6,9-14,19H2,1-2H3,(H,28,29,30)
• InChIKey: SZJMLLRXPOZOOP-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 132.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.47
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine?

The IUPAC name of N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine (CID 22270174) is N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine.

What is the SMILES notation for N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine?

The canonical SMILES for N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine is CCOP(=O)(CN1CCN(CCCOc2cc3ncnc(Nc4cccc(Br)c4)c3cc2[N+](=O)[O-])CC1)OCC.

What is the InChIKey of N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine?

The InChIKey is SZJMLLRXPOZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN6O6P/c1-3-38-40(36,39-4-2)19-32-12-10-31(11-13-32)9-6-14-37-25-17-23-22(16-24(25)33(34)35)26(29-18-28-23)30-21-8-5-7-20(27)15-21/h5,7-8,15-18H,3-4,6,9-14,19H2,1-2H3,(H,28,29,30).

What are the key properties of N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine?

N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine has a molecular weight of 637.47 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-7-[3-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]propoxy]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 22270174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).