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

C21H24FN5O3 — CID 56655630

IUPAC1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(C)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(OC3CCCCC3)cc12
InChIInChI=1S/C21H24FN5O3/c1-3-26(2)19-15-9-18(30-14-7-5-4-6-8-14)16(22)10-17(15)24-21(25-19)27-12-13(11-23-27)20(28)29/h9-12,14H,3-8H2,1-2H3,(H,28,29)
InChIKeyVWIIQNAMAISPTK-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.82
Rot. Bonds6

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

1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655630) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655630
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(C)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(OC3CCCCC3)cc12
InChIInChI=1S/C21H24FN5O3/c1-3-26(2)19-15-9-18(30-14-7-5-4-6-8-14)16(22)10-17(15)24-21(25-19)27-12-13(11-23-27)20(28)29/h9-12,14H,3-8H2,1-2H3,(H,28,29)
InChIKeyVWIIQNAMAISPTK-UHFFFAOYSA-N
XLogP3.82
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 126754445
6-(2,4-difluorophenoxy)-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 11610032
6-(2,6-Difluorophenoxy)-N-(1-methyl-pyrazol-3-yl)-quinazolin-4-yl-amine
CID 23160266
1-[6-(4-Chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
CID 56656421
(2-Methoxyphenyl)methyl pyrazolo[1,5-a]quinazoline-3-carboxylate
CID 137658228
US10246442, Example 19
CID 56642745
US10246442, Example 91
CID 56655551
US10246442, Example 100
CID 56655629
US10246442, Example 105
CID 56655631
US10246442, Example 102
CID 56655632
1-[4-amino-6-(2,6-dimethyl-phenoxy)-7-fluoro-quinazolin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 56655846
US10246442, Example 2
CID 56655847

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655630) is 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is CCN(C)c1nc(-n2cc(C(=O)O)cn2)nc2cc(F)c(OC3CCCCC3)cc12.
What is the InChIKey of 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is VWIIQNAMAISPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-3-26(2)19-15-9-18(30-14-7-5-4-6-8-14)16(22)10-17(15)24-21(25-19)27-12-13(11-23-27)20(28)29/h9-12,14H,3-8H2,1-2H3,(H,28,29).
What are the key properties of 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclohexyloxy-4-[ethyl(methyl)amino]-7-fluoroquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).