5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium

C34H45N5OReY-2 — CID 162431978

About 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium

5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium (PubChem CID 162431978) has the molecular formula C34H45N5OReY-2 and a molecular weight of 814.88 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium.

Molecular Properties

• Compound Name: 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium
• PubChem CID: 162431978
• Molecular Formula: C34H45N5OReY-2
• Molecular Weight: 814.88 g/mol
• Exact Mass: 815.23
• IUPAC Name: 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium
• SMILES: CCCCCCCCC.CN(C)CCC#CC(=O)Nc1[c-]cc2ncnc(Nc3ccc(C4(C)CC4)cc3)c2[c-]1.[Re].[Y]
• InChI: InChI=1S/C25H25N5O.C9H20.Re.Y/c1-25(13-14-25)18-7-9-19(10-8-18)29-24-21-16-20(11-12-22(21)26-17-27-24)28-23(31)6-4-5-15-30(2)3;1-3-5-7-9-8-6-4-2;;/h7-10,12,17H,5,13-15H2,1-3H3,(H,28,31)(H,26,27,29);3-9H2,1-2H3;;/q-2
• InChIKey: ICXBGTZASASVJN-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.88
LogP ≤ 5	7.67
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium?

The IUPAC name of 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium (CID 162431978) is 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium.

What is the SMILES notation for 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium?

The canonical SMILES for 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium is CCCCCCCCC.CN(C)CCC#CC(=O)Nc1[c-]cc2ncnc(Nc3ccc(C4(C)CC4)cc3)c2[c-]1.[Re].[Y].

What is the InChIKey of 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium?

The InChIKey is ICXBGTZASASVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O.C9H20.Re.Y/c1-25(13-14-25)18-7-9-19(10-8-18)29-24-21-16-20(11-12-22(21)26-17-27-24)28-23(31)6-4-5-15-30(2)3;1-3-5-7-9-8-6-4-2;;/h7-10,12,17H,5,13-15H2,1-3H3,(H,28,31)(H,26,27,29);3-9H2,1-2H3;;/q-2;;;.

What are the key properties of 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium?

5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium has a molecular weight of 814.88 g/mol, XLogP of 7.67, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium is sourced from PubChem (CID 162431978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).