5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine

C25H29FN6O — CID 87549235

About 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine

5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine (PubChem CID 87549235) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine.

Molecular Properties

• Compound Name: 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine
• PubChem CID: 87549235
• Molecular Formula: C25H29FN6O
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.24
• IUPAC Name: 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine
• SMILES: Cc1nc(N)nc2c1C(=NOCCCN(C)C)CC(c1cccc(F)c1-c1cccnc1)C2
• InChI: InChI=1S/C25H29FN6O/c1-16-23-21(30-25(27)29-16)13-18(14-22(23)31-33-12-6-11-32(2)3)19-8-4-9-20(26)24(19)17-7-5-10-28-15-17/h4-5,7-10,15,18H,6,11-14H2,1-3H3,(H2,27,29,30)
• InChIKey: OPXLJJWPLVAGQP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 89.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine?

The IUPAC name of 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine (CID 87549235) is 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine.

What is the SMILES notation for 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine?

The canonical SMILES for 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine is Cc1nc(N)nc2c1C(=NOCCCN(C)C)CC(c1cccc(F)c1-c1cccnc1)C2.

What is the InChIKey of 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine?

The InChIKey is OPXLJJWPLVAGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-16-23-21(30-25(27)29-16)13-18(14-22(23)31-33-12-6-11-32(2)3)19-8-4-9-20(26)24(19)17-7-5-10-28-15-17/h4-5,7-10,15,18H,6,11-14H2,1-3H3,(H2,27,29,30).

What are the key properties of 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine?

5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine has a molecular weight of 448.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(dimethylamino)propoxyimino]-7-(3-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine is sourced from PubChem (CID 87549235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).