7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid

C31H37N5O8S — CID 85149631

About 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid

7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid (PubChem CID 85149631) has the molecular formula C31H37N5O8S and a molecular weight of 639.73 g/mol. Its IUPAC name is 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid.

Molecular Properties

• Compound Name: 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid
• PubChem CID: 85149631
• Molecular Formula: C31H37N5O8S
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.24
• IUPAC Name: 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid
• SMILES: COc1cc2ncnc(Nc3ccc(C(C)=NOCc4ccccc4)cc3)c2cc1OCCCN1CCOCC1.O=S(=O)(O)O
• InChI: InChI=1S/C31H35N5O4.H2O4S/c1-23(35-40-21-24-7-4-3-5-8-24)25-9-11-26(12-10-25)34-31-27-19-30(29(37-2)20-28(27)32-22-33-31)39-16-6-13-36-14-17-38-18-15-36;1-5(2,3)4/h3-5,7-12,19-20,22H,6,13-18,21H2,1-2H3,(H,32,33,34);(H2,1,2,3,4)
• InChIKey: FVDZIOVBYGMHOE-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 164.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid?

The IUPAC name of 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid (CID 85149631) is 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid.

What is the SMILES notation for 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid?

The canonical SMILES for 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid is COc1cc2ncnc(Nc3ccc(C(C)=NOCc4ccccc4)cc3)c2cc1OCCCN1CCOCC1.O=S(=O)(O)O.

What is the InChIKey of 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid?

The InChIKey is FVDZIOVBYGMHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4.H2O4S/c1-23(35-40-21-24-7-4-3-5-8-24)25-9-11-26(12-10-25)34-31-27-19-30(29(37-2)20-28(27)32-22-33-31)39-16-6-13-36-14-17-38-18-15-36;1-5(2,3)4/h3-5,7-12,19-20,22H,6,13-18,21H2,1-2H3,(H,32,33,34);(H2,1,2,3,4).

What are the key properties of 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid?

7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid has a molecular weight of 639.73 g/mol, XLogP of 4.77, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-N-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;sulfuric acid is sourced from PubChem (CID 85149631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).