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

C25H20F4N8O2 — CID 117077986

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5cn[nH]c5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19FN8.C2HF3O2/c1-14-28-15(2)32(31-14)21-5-3-20(4-6-21)29-23-25-8-7-22(30-23)17-9-16(10-19(24)11-17)18-12-26-27-13-18;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,26,27)(H,25,29,30);(H,6,7)
InChIKeyAPTKXFNBNAIMKM-UHFFFAOYSA-N
MW540.48 g/mol
LogP5.25
Rot. Bonds5

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

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117077986) has the molecular formula C25H20F4N8O2 and a molecular weight of 540.48 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117077986
Molecular FormulaC25H20F4N8O2
Molecular Weight540.48 g/mol
Exact Mass540.16
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5cn[nH]c5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19FN8.C2HF3O2/c1-14-28-15(2)32(31-14)21-5-3-20(4-6-21)29-23-25-8-7-22(30-23)17-9-16(10-19(24)11-17)18-12-26-27-13-18;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,26,27)(H,25,29,30);(H,6,7)
InChIKeyAPTKXFNBNAIMKM-UHFFFAOYSA-N
XLogP5.25
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine
CID 117078133
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
CID 117077959
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
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077984
4-[3-fluoro-5-(2-methylpyrazol-3-yl)phenyl]-N-[4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078200
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
CID 117077955
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 117078792
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid
CID 117074608
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 25221138
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
CID 117074678
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117075479

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]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-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117077986) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]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-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]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-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5cn[nH]c5)c4)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-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is APTKXFNBNAIMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8.C2HF3O2/c1-14-28-15(2)32(31-14)21-5-3-20(4-6-21)29-23-25-8-7-22(30-23)17-9-16(10-19(24)11-17)18-12-26-27-13-18;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,26,27)(H,25,29,30);(H,6,7).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 540.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).