4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine

C21H20FN7O — CID 67103999

IUPAC4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cnc(C3CN(Cc4ccon4)CC3c3ccc(F)cc3)[nH]2)n1
InChIInChI=1S/C21H20FN7O/c22-14-3-1-13(2-4-14)16-11-29(10-15-6-8-30-28-15)12-17(16)20-25-9-19(26-20)18-5-7-24-21(23)27-18/h1-9,16-17H,10-12H2,(H,25,26)(H2,23,24,27)
InChIKeyLROUZFKPAZMWTI-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.96
Rot. Bonds5

About 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine

4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 67103999) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID67103999
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2cnc(C3CN(Cc4ccon4)CC3c3ccc(F)cc3)[nH]2)n1
InChIInChI=1S/C21H20FN7O/c22-14-3-1-13(2-4-14)16-11-29(10-15-6-8-30-28-15)12-17(16)20-25-9-19(26-20)18-5-7-24-21(23)27-18/h1-9,16-17H,10-12H2,(H,25,26)(H2,23,24,27)
InChIKeyLROUZFKPAZMWTI-UHFFFAOYSA-N
XLogP2.96
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine (CID 67103999) is 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2cnc(C3CN(Cc4ccon4)CC3c3ccc(F)cc3)[nH]2)n1.
What is the InChIKey of 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is LROUZFKPAZMWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-14-3-1-13(2-4-14)16-11-29(10-15-6-8-30-28-15)12-17(16)20-25-9-19(26-20)18-5-7-24-21(23)27-18/h1-9,16-17H,10-12H2,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine?
4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 405.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-fluorophenyl)-1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 67103999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).