4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C24H21F3N6O4 — CID 117078334

IUPAC4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2cncc(N3CCOCC3)c2)nc(Nc2ccc(-c3cnco3)cc2)n1
InChIInChI=1S/C22H20N6O2.C2HF3O2/c1-3-18(4-2-16(1)21-14-24-15-30-21)26-22-25-6-5-20(27-22)17-11-19(13-23-12-17)28-7-9-29-10-8-28;3-2(4,5)1(6)7/h1-6,11-15H,7-10H2,(H,25,26,27);(H,6,7)
InChIKeyPFLKJRBHEYGCKH-UHFFFAOYSA-N
MW514.46 g/mol
LogP4.41
Rot. Bonds5

About 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078334) has the molecular formula C24H21F3N6O4 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078334
Molecular FormulaC24H21F3N6O4
Molecular Weight514.46 g/mol
Exact Mass514.16
IUPAC Name4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2cncc(N3CCOCC3)c2)nc(Nc2ccc(-c3cnco3)cc2)n1
InChIInChI=1S/C22H20N6O2.C2HF3O2/c1-3-18(4-2-16(1)21-14-24-15-30-21)26-22-25-6-5-20(27-22)17-11-19(13-23-12-17)28-7-9-29-10-8-28;3-2(4,5)1(6)7/h1-6,11-15H,7-10H2,(H,25,26,27);(H,6,7)
InChIKeyPFLKJRBHEYGCKH-UHFFFAOYSA-N
XLogP4.41
TPSA126.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078334) is 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2cncc(N3CCOCC3)c2)nc(Nc2ccc(-c3cnco3)cc2)n1.
What is the InChIKey of 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PFLKJRBHEYGCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2.C2HF3O2/c1-3-18(4-2-16(1)21-14-24-15-30-21)26-22-25-6-5-20(27-22)17-11-19(13-23-12-17)28-7-9-29-10-8-28;3-2(4,5)1(6)7/h1-6,11-15H,7-10H2,(H,25,26,27);(H,6,7).
What are the key properties of 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 514.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-morpholin-4-yl-3-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).