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

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
SMILESCC1(Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
InChIInChI=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)
InChIKeyMLKQUEXGEJZKOJ-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.30
Rot. Bonds6

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 Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
PubChem CID90446389
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
SMILESCC1(Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
InChIInChI=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)
InChIKeyMLKQUEXGEJZKOJ-UHFFFAOYSA-N
XLogP4.30
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.30
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-(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).