5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine

C25H22F2N6O — CID 171991019

IUPAC5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine
SMILESCc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3cnc(N)o3)cc2)ncn1
InChIInChI=1S/C25H22F2N6O/c1-14-9-19(26)23(27)24-18(14)10-15(2)33(24)8-7-29-22-11-20(31-13-32-22)16-3-5-17(6-4-16)21-12-30-25(28)34-21/h3-6,9-13H,7-8H2,1-2H3,(H2,28,30)(H,29,31,32)
InChIKeyRLKIYFNEFHPVFY-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.34
Rot. Bonds6

About 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine

5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine (PubChem CID 171991019) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine
PubChem CID171991019
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine
SMILESCc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3cnc(N)o3)cc2)ncn1
InChIInChI=1S/C25H22F2N6O/c1-14-9-19(26)23(27)24-18(14)10-15(2)33(24)8-7-29-22-11-20(31-13-32-22)16-3-5-17(6-4-16)21-12-30-25(28)34-21/h3-6,9-13H,7-8H2,1-2H3,(H2,28,30)(H,29,31,32)
InChIKeyRLKIYFNEFHPVFY-UHFFFAOYSA-N
XLogP5.34
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine?
The IUPAC name of 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine (CID 171991019) is 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine.
What is the SMILES notation for 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine?
The canonical SMILES for 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine is Cc1cc(F)c(F)c2c1cc(C)n2CCNc1cc(-c2ccc(-c3cnc(N)o3)cc2)ncn1.
What is the InChIKey of 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine?
The InChIKey is RLKIYFNEFHPVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-14-9-19(26)23(27)24-18(14)10-15(2)33(24)8-7-29-22-11-20(31-13-32-22)16-3-5-17(6-4-16)21-12-30-25(28)34-21/h3-6,9-13H,7-8H2,1-2H3,(H2,28,30)(H,29,31,32).
What are the key properties of 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine?
5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine has a molecular weight of 460.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[2-(6,7-difluoro-2,4-dimethylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 171991019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).