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

C20H21FN6O4 — CID 138595716

IUPAC4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)O)CC3c3ccccn3)nc2c(F)c1OC
InChIInChI=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)
InChIKeyHJAIRGWKENQYME-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.30
Rot. Bonds4

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 Name4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid
PubChem CID138595716
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylic acid
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)O)CC3c3ccccn3)nc2c(F)c1OC
InChIInChI=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)
InChIKeyHJAIRGWKENQYME-UHFFFAOYSA-N
XLogP2.30
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).