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

C23H22F2N6O2 — CID 90446389

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

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine (PubChem CID 90446389) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
• PubChem CID: 90446389
• Molecular Formula: C23H22F2N6O2
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.18
• IUPAC Name: 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
• SMILES: CC1(Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
• InChI: InChI=1S/C23H22F2N6O2/c1-23(7-10-32-11-8-23)28-21-17(25)13-26-22(27-21)19-12-20(18-6-9-33-30-18)31(29-19)14-15-4-2-3-5-16(15)24/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,26,27,28)
• InChIKey: MLKQUEXGEJZKOJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-methyloxan-4-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-(4-methyloxan-4-yl)pyrimidin-4-amine (CID 90446389) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-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-(4-methyloxan-4-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-(4-methyloxan-4-yl)pyrimidin-4-amine is CC1(Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.

What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine?

The InChIKey is MLKQUEXGEJZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-23(7-10-32-11-8-23)28-21-17(25)13-26-22(27-21)19-12-20(18-6-9-33-30-18)31(29-19)14-15-4-2-3-5-16(15)24/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,26,27,28).

What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine?

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine has a molecular weight of 452.47 g/mol, XLogP of 4.30, 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-(4-methyloxan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 90446389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).