7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one

C28H29F2N5O2 — CID 166093524

About 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one

7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one (PubChem CID 166093524) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one
• PubChem CID: 166093524
• Molecular Formula: C28H29F2N5O2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.23
• IUPAC Name: 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(-c3cc(-c4ccc(C5CCOCC5)c(CN(C)C)c4)c(F)nc3N)cc(F)c2c(=O)[nH]1
• InChI: InChI=1S/C28H29F2N5O2/c1-15-32-24-12-18(11-23(29)25(24)28(36)33-15)22-13-21(26(30)34-27(22)31)17-4-5-20(16-6-8-37-9-7-16)19(10-17)14-35(2)3/h4-5,10-13,16H,6-9,14H2,1-3H3,(H2,31,34)(H,32,33,36)
• InChIKey: HQHASJUBOWXTBD-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 97.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one?

The IUPAC name of 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one (CID 166093524) is 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one.

What is the SMILES notation for 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one?

The canonical SMILES for 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one is Cc1nc2cc(-c3cc(-c4ccc(C5CCOCC5)c(CN(C)C)c4)c(F)nc3N)cc(F)c2c(=O)[nH]1.

What is the InChIKey of 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one?

The InChIKey is HQHASJUBOWXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-15-32-24-12-18(11-23(29)25(24)28(36)33-15)22-13-21(26(30)34-27(22)31)17-4-5-20(16-6-8-37-9-7-16)19(10-17)14-35(2)3/h4-5,10-13,16H,6-9,14H2,1-3H3,(H2,31,34)(H,32,33,36).

What are the key properties of 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one?

7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one has a molecular weight of 505.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 166093524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).