4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C26H25F3N10O2 — CID 117077925

IUPAC4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-n4cnc(Nc5ccccc5)n4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N10.C2HF3O2/c1-24(2,3)21-26-15-33(31-21)19-11-9-18(10-12-19)28-22-25-14-13-20(30-22)34-16-27-23(32-34)29-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-16H,1-3H3,(H,29,32)(H,25,28,30);(H,6,7)
InChIKeyGYBJOWQTNGAGCO-UHFFFAOYSA-N
MW566.55 g/mol
LogP5.06
Rot. Bonds6

About 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117077925) has the molecular formula C26H25F3N10O2 and a molecular weight of 566.55 g/mol. Its IUPAC name is 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117077925
Molecular FormulaC26H25F3N10O2
Molecular Weight566.55 g/mol
Exact Mass566.21
IUPAC Name4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ncn(-c2ccc(Nc3nccc(-n4cnc(Nc5ccccc5)n4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N10.C2HF3O2/c1-24(2,3)21-26-15-33(31-21)19-11-9-18(10-12-19)28-22-25-14-13-20(30-22)34-16-27-23(32-34)29-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-16H,1-3H3,(H,29,32)(H,25,28,30);(H,6,7)
InChIKeyGYBJOWQTNGAGCO-UHFFFAOYSA-N
XLogP5.06
TPSA148.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
CID 117078734
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-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 117078792
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
CID 117078708
4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117074646
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
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-(4-methylsulfonyl-3-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117074645
8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 117078512
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
2-[[5-chloro-2-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;bis(2,2,2-trifluoroacetic acid)
CID 117078866
2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]benzoic acid
CID 134589387

Frequently Asked Questions

What is the IUPAC name of 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117077925) is 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CC(C)(C)c1ncn(-c2ccc(Nc3nccc(-n4cnc(Nc5ccccc5)n4)n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GYBJOWQTNGAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N10.C2HF3O2/c1-24(2,3)21-26-15-33(31-21)19-11-9-18(10-12-19)28-22-25-14-13-20(30-22)34-16-27-23(32-34)29-17-7-5-4-6-8-17;3-2(4,5)1(6)7/h4-16H,1-3H3,(H,29,32)(H,25,28,30);(H,6,7).
What are the key properties of 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 566.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anilino-1,2,4-triazol-1-yl)-N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).