4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid

C26H24FN3O3 — CID 91183782

IUPAC4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCN(c1ncnc2oc(-c3ccc(C(=O)O)cc3)c(-c3ccc(F)cc3)c12)C1CCCCC1
InChIInChI=1S/C26H24FN3O3/c1-30(20-5-3-2-4-6-20)24-22-21(16-11-13-19(27)14-12-16)23(33-25(22)29-15-28-24)17-7-9-18(10-8-17)26(31)32/h7-15,20H,2-6H2,1H3,(H,31,32)
InChIKeyFEGSQDYNMJGTNM-UHFFFAOYSA-N
MW445.49 g/mol
LogP6.16
Rot. Bonds5

About 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid

4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 91183782) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID91183782
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCN(c1ncnc2oc(-c3ccc(C(=O)O)cc3)c(-c3ccc(F)cc3)c12)C1CCCCC1
InChIInChI=1S/C26H24FN3O3/c1-30(20-5-3-2-4-6-20)24-22-21(16-11-13-19(27)14-12-16)23(33-25(22)29-15-28-24)17-7-9-18(10-8-17)26(31)32/h7-15,20H,2-6H2,1H3,(H,31,32)
InChIKeyFEGSQDYNMJGTNM-UHFFFAOYSA-N
XLogP6.16
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid (CID 91183782) is 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid is CN(c1ncnc2oc(-c3ccc(C(=O)O)cc3)c(-c3ccc(F)cc3)c12)C1CCCCC1.
What is the InChIKey of 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is FEGSQDYNMJGTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-30(20-5-3-2-4-6-20)24-22-21(16-11-13-19(27)14-12-16)23(33-25(22)29-15-28-24)17-7-9-18(10-8-17)26(31)32/h7-15,20H,2-6H2,1H3,(H,31,32).
What are the key properties of 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid?
4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 445.49 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclohexyl(methyl)amino]-5-(4-fluorophenyl)furo[2,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 91183782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).