1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid

C21H18FN5O3 — CID 56655847

IUPAC1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCNc1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(Oc3c(C)cccc3C)cc12
InChIInChI=1S/C21H18FN5O3/c1-11-5-4-6-12(2)18(11)30-17-7-14-16(8-15(17)22)25-21(26-19(14)23-3)27-10-13(9-24-27)20(28)29/h4-10H,1-3H3,(H,28,29)(H,23,25,26)
InChIKeyWFTZBRRRNCZBPS-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.10
Rot. Bonds5

About 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid

1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655847) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655847
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCNc1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(Oc3c(C)cccc3C)cc12
InChIInChI=1S/C21H18FN5O3/c1-11-5-4-6-12(2)18(11)30-17-7-14-16(8-15(17)22)25-21(26-19(14)23-3)27-10-13(9-24-27)20(28)29/h4-10H,1-3H3,(H,28,29)(H,23,25,26)
InChIKeyWFTZBRRRNCZBPS-UHFFFAOYSA-N
XLogP4.10
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655847) is 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is CNc1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(Oc3c(C)cccc3C)cc12.
What is the InChIKey of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is WFTZBRRRNCZBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-11-5-4-6-12(2)18(11)30-17-7-14-16(8-15(17)22)25-21(26-19(14)23-3)27-10-13(9-24-27)20(28)29/h4-10H,1-3H3,(H,28,29)(H,23,25,26).
What are the key properties of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 407.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(methylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).