3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid

C22H20FN5O2 — CID 57329417

IUPAC3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid
SMILESCC(C)(C)n1c(-c2cc(C(=O)O)ccc2F)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C22H20FN5O2/c1-22(2,3)28-18-7-5-12(14-10-25-21(24)26-11-14)9-17(18)27-19(28)15-8-13(20(29)30)4-6-16(15)23/h4-11H,1-3H3,(H,29,30)(H2,24,25,26)
InChIKeyJLAWBYDDWQXMNI-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.33
Rot. Bonds3

About 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid

3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid (PubChem CID 57329417) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid
PubChem CID57329417
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid
SMILESCC(C)(C)n1c(-c2cc(C(=O)O)ccc2F)nc2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C22H20FN5O2/c1-22(2,3)28-18-7-5-12(14-10-25-21(24)26-11-14)9-17(18)27-19(28)15-8-13(20(29)30)4-6-16(15)23/h4-11H,1-3H3,(H,29,30)(H2,24,25,26)
InChIKeyJLAWBYDDWQXMNI-UHFFFAOYSA-N
XLogP4.33
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid (CID 57329417) is 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid is CC(C)(C)n1c(-c2cc(C(=O)O)ccc2F)nc2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid?
The InChIKey is JLAWBYDDWQXMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-22(2,3)28-18-7-5-12(14-10-25-21(24)26-11-14)9-17(18)27-19(28)15-8-13(20(29)30)4-6-16(15)23/h4-11H,1-3H3,(H,29,30)(H2,24,25,26).
What are the key properties of 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid?
3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid has a molecular weight of 405.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 57329417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).