5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine

C27H28FN7O — CID 165120699

About 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine

5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 165120699) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
• PubChem CID: 165120699
• Molecular Formula: C27H28FN7O
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.23
• IUPAC Name: 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
• SMILES: C[C@H]([C@@H](C)Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncccc4c3F)c12)N(C)C
• InChI: InChI=1S/C27H28FN7O/c1-16(34(3)4)17(2)36-24-12-18(19-13-32-35(5)14-19)11-23-25(24)27(31-15-30-23)33-22-9-8-21-20(26(22)28)7-6-10-29-21/h6-17H,1-5H3,(H,30,31,33)/t16-,17-/m1/s1
• InChIKey: FSFJSULZHGNUOA-IAGOWNOFSA-N
• XLogP: 5.18
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The IUPAC name of 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine (CID 165120699) is 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine.

What is the SMILES notation for 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The canonical SMILES for 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine is C[C@H]([C@@H](C)Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncccc4c3F)c12)N(C)C.

What is the InChIKey of 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The InChIKey is FSFJSULZHGNUOA-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-16(34(3)4)17(2)36-24-12-18(19-13-32-35(5)14-19)11-23-25(24)27(31-15-30-23)33-22-9-8-21-20(26(22)28)7-6-10-29-21/h6-17H,1-5H3,(H,30,31,33)/t16-,17-/m1/s1.

What are the key properties of 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 485.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R)-3-(dimethylamino)butan-2-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 165120699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).