N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C25H21F3N4O5S — CID 117073443

IUPACN-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(Nc3nccc(-c4ccc(S(C)(=O)=O)cc4)n3)nc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20N4O3S.C2HF3O2/c1-30-19-8-3-16(4-9-19)18-7-12-22(25-15-18)27-23-24-14-13-21(26-23)17-5-10-20(11-6-17)31(2,28)29;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,24,25,26,27);(H,6,7)
InChIKeyOQYCAYJJMKVSDA-UHFFFAOYSA-N
MW546.53 g/mol
LogP4.99
Rot. Bonds6

About N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117073443) has the molecular formula C25H21F3N4O5S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117073443
Molecular FormulaC25H21F3N4O5S
Molecular Weight546.53 g/mol
Exact Mass546.12
IUPAC NameN-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(Nc3nccc(-c4ccc(S(C)(=O)=O)cc4)n3)nc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20N4O3S.C2HF3O2/c1-30-19-8-3-16(4-9-19)18-7-12-22(25-15-18)27-23-24-14-13-21(26-23)17-5-10-20(11-6-17)31(2,28)29;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,24,25,26,27);(H,6,7)
InChIKeyOQYCAYJJMKVSDA-UHFFFAOYSA-N
XLogP4.99
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117073443) is N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(Nc3nccc(-c4ccc(S(C)(=O)=O)cc4)n3)nc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OQYCAYJJMKVSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S.C2HF3O2/c1-30-19-8-3-16(4-9-19)18-7-12-22(25-15-18)27-23-24-14-13-21(26-23)17-5-10-20(11-6-17)31(2,28)29;3-2(4,5)1(6)7/h3-15H,1-2H3,(H,24,25,26,27);(H,6,7).
What are the key properties of N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 546.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).