1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid

C22H26FN5O3 — CID 56655632

IUPAC1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(OC3CCCCC3)cc12
InChIInChI=1S/C22H26FN5O3/c1-3-27(4-2)20-16-10-19(31-15-8-6-5-7-9-15)17(23)11-18(16)25-22(26-20)28-13-14(12-24-28)21(29)30/h10-13,15H,3-9H2,1-2H3,(H,29,30)
InChIKeyWGZZJYZGXLZUGS-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.21
Rot. Bonds7

About 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655632) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655632
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(OC3CCCCC3)cc12
InChIInChI=1S/C22H26FN5O3/c1-3-27(4-2)20-16-10-19(31-15-8-6-5-7-9-15)17(23)11-18(16)25-22(26-20)28-13-14(12-24-28)21(29)30/h10-13,15H,3-9H2,1-2H3,(H,29,30)
InChIKeyWGZZJYZGXLZUGS-UHFFFAOYSA-N
XLogP4.21
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655632) is 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is CCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(OC3CCCCC3)cc12.
What is the InChIKey of 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is WGZZJYZGXLZUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-3-27(4-2)20-16-10-19(31-15-8-6-5-7-9-15)17(23)11-18(16)25-22(26-20)28-13-14(12-24-28)21(29)30/h10-13,15H,3-9H2,1-2H3,(H,29,30).
What are the key properties of 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclohexyloxy-4-(diethylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).