4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid

C20H21FN6O4 — CID 138595716

About 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid

4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid (PubChem CID 138595716) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid
• PubChem CID: 138595716
• Molecular Formula: C20H21FN6O4
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.16
• IUPAC Name: 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid
• SMILES: COc1cc2c(N)nc(N3CCN(C(=O)O)CC3c3ccccn3)nc2c(F)c1OC
• InChI: InChI=1S/C20H21FN6O4/c1-30-14-9-11-16(15(21)17(14)31-2)24-19(25-18(11)22)27-8-7-26(20(28)29)10-13(27)12-5-3-4-6-23-12/h3-6,9,13H,7-8,10H2,1-2H3,(H,28,29)(H2,22,24,25)
• InChIKey: HJAIRGWKENQYME-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid?

The IUPAC name of 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid (CID 138595716) is 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid is COc1cc2c(N)nc(N3CCN(C(=O)O)CC3c3ccccn3)nc2c(F)c1OC.

What is the InChIKey of 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid?

The InChIKey is HJAIRGWKENQYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-30-14-9-11-16(15(21)17(14)31-2)24-19(25-18(11)22)27-8-7-26(20(28)29)10-13(27)12-5-3-4-6-23-12/h3-6,9,13H,7-8,10H2,1-2H3,(H,28,29)(H2,22,24,25).

What are the key properties of 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid?

4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid has a molecular weight of 428.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid is sourced from PubChem (CID 138595716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).