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

C25H24FN5O3 — CID 56655936

IUPAC1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N3CCCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C25H24FN5O3/c1-15-7-6-8-16(2)22(15)34-21-11-18-20(12-19(21)26)28-25(31-14-17(13-27-31)24(32)33)29-23(18)30-9-4-3-5-10-30/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,32,33)
InChIKeyODSBZMRMEKFJBH-UHFFFAOYSA-N
MW461.50 g/mol
LogP5.05
Rot. Bonds5

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

1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655936) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655936
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N3CCCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C25H24FN5O3/c1-15-7-6-8-16(2)22(15)34-21-11-18-20(12-19(21)26)28-25(31-14-17(13-27-31)24(32)33)29-23(18)30-9-4-3-5-10-30/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,32,33)
InChIKeyODSBZMRMEKFJBH-UHFFFAOYSA-N
XLogP5.05
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
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-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655936) is 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1cccc(C)c1Oc1cc2c(N3CCCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F.
What is the InChIKey of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is ODSBZMRMEKFJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-15-7-6-8-16(2)22(15)34-21-11-18-20(12-19(21)26)28-25(31-14-17(13-27-31)24(32)33)29-23(18)30-9-4-3-5-10-30/h6-8,11-14H,3-5,9-10H2,1-2H3,(H,32,33).
What are the key properties of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 461.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 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-piperidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).