4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid

C24H14ClFN6O4 — CID 146541145

IUPAC4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid
SMILESNc1ncnc2c(C(=O)O)cc(-c3cc(F)cc(-c4nc(N)c5cc(Cl)cc(C(=O)O)c5n4)c3)cc12
InChIInChI=1S/C24H14ClFN6O4/c25-12-6-15-19(17(7-12)24(35)36)31-22(32-21(15)28)11-1-9(2-13(26)3-11)10-4-14-18(16(5-10)23(33)34)29-8-30-20(14)27/h1-8H,(H,33,34)(H,35,36)(H2,27,29,30)(H2,28,31,32)
InChIKeyIFYMFEICXULTKC-UHFFFAOYSA-N
MW504.87 g/mol
LogP4.26
Rot. Bonds4

About 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid

4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid (PubChem CID 146541145) has the molecular formula C24H14ClFN6O4 and a molecular weight of 504.87 g/mol. Its IUPAC name is 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid
PubChem CID146541145
Molecular FormulaC24H14ClFN6O4
Molecular Weight504.87 g/mol
Exact Mass504.07
IUPAC Name4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid
SMILESNc1ncnc2c(C(=O)O)cc(-c3cc(F)cc(-c4nc(N)c5cc(Cl)cc(C(=O)O)c5n4)c3)cc12
InChIInChI=1S/C24H14ClFN6O4/c25-12-6-15-19(17(7-12)24(35)36)31-22(32-21(15)28)11-1-9(2-13(26)3-11)10-4-14-18(16(5-10)23(33)34)29-8-30-20(14)27/h1-8H,(H,33,34)(H,35,36)(H2,27,29,30)(H2,28,31,32)
InChIKeyIFYMFEICXULTKC-UHFFFAOYSA-N
XLogP4.26
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.87
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid?
The IUPAC name of 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid (CID 146541145) is 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid.
What is the SMILES notation for 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid?
The canonical SMILES for 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid is Nc1ncnc2c(C(=O)O)cc(-c3cc(F)cc(-c4nc(N)c5cc(Cl)cc(C(=O)O)c5n4)c3)cc12.
What is the InChIKey of 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid?
The InChIKey is IFYMFEICXULTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN6O4/c25-12-6-15-19(17(7-12)24(35)36)31-22(32-21(15)28)11-1-9(2-13(26)3-11)10-4-14-18(16(5-10)23(33)34)29-8-30-20(14)27/h1-8H,(H,33,34)(H,35,36)(H2,27,29,30)(H2,28,31,32).
What are the key properties of 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid?
4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid has a molecular weight of 504.87 g/mol, XLogP of 4.26, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(4-amino-8-carboxyquinazolin-6-yl)-5-fluorophenyl]-6-chloroquinazoline-8-carboxylic acid is sourced from PubChem (CID 146541145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).