2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid

C27H17F6N7O2 — CID 157161741

IUPAC2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid
SMILESNc1ncn2ccc(-c3ccccc3C(F)(F)F)nc12.O=C(O)c1ncn2ccc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C14H8F3N3O2.C13H9F3N4/c15-14(16,17)9-4-2-1-3-8(9)10-5-6-20-7-18-11(13(21)22)12(20)19-10;14-13(15,16)9-4-2-1-3-8(9)10-5-6-20-7-18-11(17)12(20)19-10/h1-7H,(H,21,22);1-7H,17H2
InChIKeyAMLNNGYHMKHAHX-UHFFFAOYSA-N
MW585.47 g/mol
LogP6.11
Rot. Bonds3

About 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid

2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid (PubChem CID 157161741) has the molecular formula C27H17F6N7O2 and a molecular weight of 585.47 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid
PubChem CID157161741
Molecular FormulaC27H17F6N7O2
Molecular Weight585.47 g/mol
Exact Mass585.13
IUPAC Name2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid
SMILESNc1ncn2ccc(-c3ccccc3C(F)(F)F)nc12.O=C(O)c1ncn2ccc(-c3ccccc3C(F)(F)F)nc12
InChIInChI=1S/C14H8F3N3O2.C13H9F3N4/c15-14(16,17)9-4-2-1-3-8(9)10-5-6-20-7-18-11(13(21)22)12(20)19-10;14-13(15,16)9-4-2-1-3-8(9)10-5-6-20-7-18-11(17)12(20)19-10/h1-7H,(H,21,22);1-7H,17H2
InChIKeyAMLNNGYHMKHAHX-UHFFFAOYSA-N
XLogP6.11
TPSA123.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 135223028
7-Oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 19691078
US9884868, Example 233''
CID 122510399
Ethyl 7-[[2-(6-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 11189011
7-[2-(6-Fluoro-pyridin-2-yl)-imidazol-1-ylmethyl]-8-propyl-imidazo[1,2-c]pyrimidine-2-carboxylic acid ethyl ester
CID 11361822
2-[3-[3-(2,2,2-Trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid
CID 44549026
4-Amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrimidine-5-carboxylic acid
CID 68169999
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(4-cyclohexylpyridin-2-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77846784
6-{[(1r)-1-Cyclobutylethyl]amino}-8-isoquinolin-3-yl-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77846869
6-{[(1r)-1-Cyclobutylethyl]amino}-8-isoquinolin-1-yl-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77847043
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(3-phenylpyridin-2-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77847044
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(4-phenylpyridin-2-yl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77847546

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid (CID 157161741) is 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid is Nc1ncn2ccc(-c3ccccc3C(F)(F)F)nc12.O=C(O)c1ncn2ccc(-c3ccccc3C(F)(F)F)nc12.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid?
The InChIKey is AMLNNGYHMKHAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2.C13H9F3N4/c15-14(16,17)9-4-2-1-3-8(9)10-5-6-20-7-18-11(13(21)22)12(20)19-10;14-13(15,16)9-4-2-1-3-8(9)10-5-6-20-7-18-11(17)12(20)19-10/h1-7H,(H,21,22);1-7H,17H2.
What are the key properties of 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid?
2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid has a molecular weight of 585.47 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidin-8-amine;2-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 157161741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).