6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid

C21H20F3N7O3 — CID 135507533

IUPAC6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(Nc1nc(Nc2ccc3[nH]ncc3c2)[nH]c(=O)n1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N7O.C2HF3O2/c1-19(2,13-6-4-3-5-7-13)25-17-22-16(23-18(27)24-17)21-14-8-9-15-12(10-14)11-20-26-15;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,20,26)(H3,21,22,23,24,25,27);(H,6,7)
InChIKeyWHWLPSAKNZMNNR-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.77
Rot. Bonds5

About 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid

6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 135507533) has the molecular formula C21H20F3N7O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID135507533
Molecular FormulaC21H20F3N7O3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Name6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)(Nc1nc(Nc2ccc3[nH]ncc3c2)[nH]c(=O)n1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N7O.C2HF3O2/c1-19(2,13-6-4-3-5-7-13)25-17-22-16(23-18(27)24-17)21-14-8-9-15-12(10-14)11-20-26-15;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,20,26)(H3,21,22,23,24,25,27);(H,6,7)
InChIKeyWHWLPSAKNZMNNR-UHFFFAOYSA-N
XLogP3.77
TPSA148.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid (CID 135507533) is 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid is CC(C)(Nc1nc(Nc2ccc3[nH]ncc3c2)[nH]c(=O)n1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WHWLPSAKNZMNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O.C2HF3O2/c1-19(2,13-6-4-3-5-7-13)25-17-22-16(23-18(27)24-17)21-14-8-9-15-12(10-14)11-20-26-15;3-2(4,5)1(6)7/h3-11H,1-2H3,(H,20,26)(H3,21,22,23,24,25,27);(H,6,7).
What are the key properties of 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid?
6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 475.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indazol-5-ylamino)-4-(2-phenylpropan-2-ylamino)-1H-1,3,5-triazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135507533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).