2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C22H24F3N9O2 — CID 117077852

IUPAC2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nc(-c4cnn(C)c4)cc(N(C)C)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N9.C2HF3O2/c1-13-22-14(2)29(26-13)17-8-6-16(7-9-17)23-20-24-18(10-19(25-20)27(3)4)15-11-21-28(5)12-15;3-2(4,5)1(6)7/h6-12H,1-5H3,(H,23,24,25);(H,6,7)
InChIKeyVPTLKTTZPKXNMH-UHFFFAOYSA-N
MW503.49 g/mol
LogP3.52
Rot. Bonds5

About 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 117077852) has the molecular formula C22H24F3N9O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID117077852
Molecular FormulaC22H24F3N9O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC Name2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nc(-c4cnn(C)c4)cc(N(C)C)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N9.C2HF3O2/c1-13-22-14(2)29(26-13)17-8-6-16(7-9-17)23-20-24-18(10-19(25-20)27(3)4)15-11-21-28(5)12-15;3-2(4,5)1(6)7/h6-12H,1-5H3,(H,23,24,25);(H,6,7)
InChIKeyVPTLKTTZPKXNMH-UHFFFAOYSA-N
XLogP3.52
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 117077852) is 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is Cc1nc(C)n(-c2ccc(Nc3nc(-c4cnn(C)c4)cc(N(C)C)n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is VPTLKTTZPKXNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9.C2HF3O2/c1-13-22-14(2)29(26-13)17-8-6-16(7-9-17)23-20-24-18(10-19(25-20)27(3)4)15-11-21-28(5)12-15;3-2(4,5)1(6)7/h6-12H,1-5H3,(H,23,24,25);(H,6,7).
What are the key properties of 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 503.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-N,4-N-dimethyl-6-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).