5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine

C21H18F2N6O2 — CID 90445908

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(NC3CCOC3)n2)cc1-c1ccon1
InChIInChI=1S/C21H18F2N6O2/c22-15-4-2-1-3-13(15)11-29-19(17-6-8-31-28-17)9-18(27-29)21-24-10-16(23)20(26-21)25-14-5-7-30-12-14/h1-4,6,8-10,14H,5,7,11-12H2,(H,24,25,26)
InChIKeySDMSTNBZJCFULC-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.52
Rot. Bonds6

About 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine (PubChem CID 90445908) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine
PubChem CID90445908
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(NC3CCOC3)n2)cc1-c1ccon1
InChIInChI=1S/C21H18F2N6O2/c22-15-4-2-1-3-13(15)11-29-19(17-6-8-31-28-17)9-18(27-29)21-24-10-16(23)20(26-21)25-14-5-7-30-12-14/h1-4,6,8-10,14H,5,7,11-12H2,(H,24,25,26)
InChIKeySDMSTNBZJCFULC-UHFFFAOYSA-N
XLogP3.52
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine (CID 90445908) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine is Fc1ccccc1Cn1nc(-c2ncc(F)c(NC3CCOC3)n2)cc1-c1ccon1.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The InChIKey is SDMSTNBZJCFULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c22-15-4-2-1-3-13(15)11-29-19(17-6-8-31-28-17)9-18(27-29)21-24-10-16(23)20(26-21)25-14-5-7-30-12-14/h1-4,6,8-10,14H,5,7,11-12H2,(H,24,25,26).
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine has a molecular weight of 424.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(oxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 90445908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).