N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C24H22F3N9O3 — CID 117077954

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117077954) has the molecular formula C24H22F3N9O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117077954
• Molecular Formula: C24H22F3N9O3
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4C)n3)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H21N9O.C2HF3O2/c1-12-18(11-24-28-12)20-13(2)32-30-21(20)19-9-10-23-22(27-19)26-16-5-7-17(8-6-16)31-15(4)25-14(3)29-31;3-2(4,5)1(6)7/h5-11H,1-4H3,(H,24,28)(H,23,26,27);(H,6,7)
• InChIKey: NZNOCMTZHKBSRF-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 160.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117077954) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4C)n3)cc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is NZNOCMTZHKBSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O.C2HF3O2/c1-12-18(11-24-28-12)20-13(2)32-30-21(20)19-9-10-23-22(27-19)26-16-5-7-17(8-6-16)31-15(4)25-14(3)29-31;3-2(4,5)1(6)7/h5-11H,1-4H3,(H,24,28)(H,23,26,27);(H,6,7).

What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 541.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).