7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine

C27H33BrN4O — CID 165134820

About 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine

7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine (PubChem CID 165134820) has the molecular formula C27H33BrN4O and a molecular weight of 509.49 g/mol. Its IUPAC name is 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine
• PubChem CID: 165134820
• Molecular Formula: C27H33BrN4O
• Molecular Weight: 509.49 g/mol
• Exact Mass: 508.18
• IUPAC Name: 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine
• SMILES: COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1CCCCCCC#CCN
• InChI: InChI=1S/C27H33BrN4O/c1-19(21-13-11-14-23(28)16-21)30-27-24-18-26(33-3)22(17-25(24)31-20(2)32-27)12-9-7-5-4-6-8-10-15-29/h11,13-14,16-19H,4-7,9,12,15,29H2,1-3H3,(H,30,31,32)/t19-/m1/s1
• InChIKey: RPBYTHJTTBPXMY-LJQANCHMSA-N
• XLogP: 6.34
• TPSA: 73.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine?

The IUPAC name of 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine (CID 165134820) is 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine.

What is the SMILES notation for 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine?

The canonical SMILES for 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine is COc1cc2c(N[C@H](C)c3cccc(Br)c3)nc(C)nc2cc1CCCCCCC#CCN.

What is the InChIKey of 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine?

The InChIKey is RPBYTHJTTBPXMY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33BrN4O/c1-19(21-13-11-14-23(28)16-21)30-27-24-18-26(33-3)22(17-25(24)31-20(2)32-27)12-9-7-5-4-6-8-10-15-29/h11,13-14,16-19H,4-7,9,12,15,29H2,1-3H3,(H,30,31,32)/t19-/m1/s1.

What are the key properties of 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine?

7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine has a molecular weight of 509.49 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(9-aminonon-7-ynyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-6-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 165134820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).