2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

C36H38N8O2 — CID 59237274

About 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine (PubChem CID 59237274) has the molecular formula C36H38N8O2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
• PubChem CID: 59237274
• Molecular Formula: C36H38N8O2
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.31
• IUPAC Name: 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
• SMILES: COc1ccc(N(C)c2nc(NCCCN(C)c3nc(N(C)c4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1
• InChI: InChI=1S/C36H38N8O2/c1-42(36-39-32-14-9-7-12-30(32)34(41-36)44(3)26-17-21-28(46-5)22-18-26)24-10-23-37-35-38-31-13-8-6-11-29(31)33(40-35)43(2)25-15-19-27(45-4)20-16-25/h6-9,11-22H,10,23-24H2,1-5H3,(H,37,38,40)
• InChIKey: PRIZJJVDYCAZTE-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?

The IUPAC name of 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine (CID 59237274) is 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?

The canonical SMILES for 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine is COc1ccc(N(C)c2nc(NCCCN(C)c3nc(N(C)c4ccc(OC)cc4)c4ccccc4n3)nc3ccccc23)cc1.

What is the InChIKey of 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?

The InChIKey is PRIZJJVDYCAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O2/c1-42(36-39-32-14-9-7-12-30(32)34(41-36)44(3)26-17-21-28(46-5)22-18-26)24-10-23-37-35-38-31-13-8-6-11-29(31)33(40-35)43(2)25-15-19-27(45-4)20-16-25/h6-9,11-22H,10,23-24H2,1-5H3,(H,37,38,40).

What are the key properties of 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?

2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine has a molecular weight of 614.75 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]-methylamino]propyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 59237274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).