tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate

C22H25FN6O2 — CID 57461720

IUPACtert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)C1
InChIInChI=1S/C22H25FN6O2/c1-22(2,3)31-21(30)28-11-9-16(12-28)29-13-26-18(14-4-6-15(23)7-5-14)19(29)17-8-10-25-20(24)27-17/h4-8,10,13,16H,9,11-12H2,1-3H3,(H2,24,25,27)
InChIKeyBIWYPOOLPBLUDC-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.91
Rot. Bonds3

About tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 57461720) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID57461720
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Nametert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)C1
InChIInChI=1S/C22H25FN6O2/c1-22(2,3)31-21(30)28-11-9-16(12-28)29-13-26-18(14-4-6-15(23)7-5-14)19(29)17-8-10-25-20(24)27-17/h4-8,10,13,16H,9,11-12H2,1-3H3,(H2,24,25,27)
InChIKeyBIWYPOOLPBLUDC-UHFFFAOYSA-N
XLogP3.91
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate (CID 57461720) is tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)C1.
What is the InChIKey of tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is BIWYPOOLPBLUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-22(2,3)31-21(30)28-11-9-16(12-28)29-13-26-18(14-4-6-15(23)7-5-14)19(29)17-8-10-25-20(24)27-17/h4-8,10,13,16H,9,11-12H2,1-3H3,(H2,24,25,27).
What are the key properties of tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57461720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).