1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid

C28H32FN5O3 — CID 56655940

IUPAC1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCCCN(CCCC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(Oc3c(C)cccc3C)cc12
InChIInChI=1S/C28H32FN5O3/c1-5-7-12-33(13-8-6-2)26-21-14-24(37-25-18(3)10-9-11-19(25)4)22(29)15-23(21)31-28(32-26)34-17-20(16-30-34)27(35)36/h9-11,14-17H,5-8,12-13H2,1-4H3,(H,35,36)
InChIKeyHOFKKFFJZXYKMS-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.47
Rot. Bonds11

About 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655940) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655940
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCCCN(CCCC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(Oc3c(C)cccc3C)cc12
InChIInChI=1S/C28H32FN5O3/c1-5-7-12-33(13-8-6-2)26-21-14-24(37-25-18(3)10-9-11-19(25)4)22(29)15-23(21)31-28(32-26)34-17-20(16-30-34)27(35)36/h9-11,14-17H,5-8,12-13H2,1-4H3,(H,35,36)
InChIKeyHOFKKFFJZXYKMS-UHFFFAOYSA-N
XLogP6.47
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655940) is 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is CCCCN(CCCC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(Oc3c(C)cccc3C)cc12.
What is the InChIKey of 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is HOFKKFFJZXYKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-5-7-12-33(13-8-6-2)26-21-14-24(37-25-18(3)10-9-11-19(25)4)22(29)15-23(21)31-28(32-26)34-17-20(16-30-34)27(35)36/h9-11,14-17H,5-8,12-13H2,1-4H3,(H,35,36).
What are the key properties of 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 505.59 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dibutylamino)-6-(2,6-dimethylphenoxy)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).