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

C21H20FN7O — CID 67103998

IUPAC4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2[nH]c(C3CCN(Cc4ccon4)C3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN7O/c22-15-3-1-13(2-4-15)18-19(17-5-8-24-21(23)25-17)27-20(26-18)14-6-9-29(11-14)12-16-7-10-30-28-16/h1-5,7-8,10,14H,6,9,11-12H2,(H,26,27)(H2,23,24,25)
InChIKeyCUBWZJPUAWGUPJ-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.23
Rot. Bonds5

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

4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 67103998) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID67103998
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2[nH]c(C3CCN(Cc4ccon4)C3)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C21H20FN7O/c22-15-3-1-13(2-4-15)18-19(17-5-8-24-21(23)25-17)27-20(26-18)14-6-9-29(11-14)12-16-7-10-30-28-16/h1-5,7-8,10,14H,6,9,11-12H2,(H,26,27)(H2,23,24,25)
InChIKeyCUBWZJPUAWGUPJ-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine (CID 67103998) is 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine is Nc1nccc(-c2[nH]c(C3CCN(Cc4ccon4)C3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is CUBWZJPUAWGUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-15-3-1-13(2-4-15)18-19(17-5-8-24-21(23)25-17)27-20(26-18)14-6-9-29(11-14)12-16-7-10-30-28-16/h1-5,7-8,10,14H,6,9,11-12H2,(H,26,27)(H2,23,24,25).
What are the key properties of 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-[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 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 67103998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).