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

C21H22FN5O3 — CID 56655631

IUPAC1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(NC3CC3)c3cc(OC4CCCCC4)c(F)cc3n2)c1
InChIInChI=1S/C21H22FN5O3/c22-16-9-17-15(8-18(16)30-14-4-2-1-3-5-14)19(24-13-6-7-13)26-21(25-17)27-11-12(10-23-27)20(28)29/h8-11,13-14H,1-7H2,(H,28,29)(H,24,25,26)
InChIKeyXXDPQWAADVLIDO-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.94
Rot. Bonds6

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

1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655631) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655631
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(NC3CC3)c3cc(OC4CCCCC4)c(F)cc3n2)c1
InChIInChI=1S/C21H22FN5O3/c22-16-9-17-15(8-18(16)30-14-4-2-1-3-5-14)19(24-13-6-7-13)26-21(25-17)27-11-12(10-23-27)20(28)29/h8-11,13-14H,1-7H2,(H,28,29)(H,24,25,26)
InChIKeyXXDPQWAADVLIDO-UHFFFAOYSA-N
XLogP3.94
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655631) is 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(NC3CC3)c3cc(OC4CCCCC4)c(F)cc3n2)c1.
What is the InChIKey of 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is XXDPQWAADVLIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c22-16-9-17-15(8-18(16)30-14-4-2-1-3-5-14)19(24-13-6-7-13)26-21(25-17)27-11-12(10-23-27)20(28)29/h8-11,13-14H,1-7H2,(H,28,29)(H,24,25,26).
What are the key properties of 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclohexyloxy-4-(cyclopropylamino)-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).