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

C25H24FN5O4 — CID 56642745

IUPAC1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N3CCC(O)CC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C25H24FN5O4/c1-14-4-3-5-15(2)22(14)35-21-10-18-20(11-19(21)26)28-25(31-13-16(12-27-31)24(33)34)29-23(18)30-8-6-17(32)7-9-30/h3-5,10-13,17,32H,6-9H2,1-2H3,(H,33,34)
InChIKeyHYKYRJZDDBPQKA-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.02
Rot. Bonds5

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

1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56642745) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56642745
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1Oc1cc2c(N3CCC(O)CC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C25H24FN5O4/c1-14-4-3-5-15(2)22(14)35-21-10-18-20(11-19(21)26)28-25(31-13-16(12-27-31)24(33)34)29-23(18)30-8-6-17(32)7-9-30/h3-5,10-13,17,32H,6-9H2,1-2H3,(H,33,34)
InChIKeyHYKYRJZDDBPQKA-UHFFFAOYSA-N
XLogP4.02
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56642745) is 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1cccc(C)c1Oc1cc2c(N3CCC(O)CC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F.
What is the InChIKey of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is HYKYRJZDDBPQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-14-4-3-5-15(2)22(14)35-21-10-18-20(11-19(21)26)28-25(31-13-16(12-27-31)24(33)34)29-23(18)30-8-6-17(32)7-9-30/h3-5,10-13,17,32H,6-9H2,1-2H3,(H,33,34).
What are the key properties of 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dimethylphenoxy)-7-fluoro-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56642745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).