N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine

C21H19F3N6 — CID 10409409

IUPACN-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCC(C)(C)c1cc(Nc2[nH]nc3ncccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H19F3N6/c1-20(2,3)15-11-16(28-19-13-8-6-10-25-17(13)29-30-19)27-18(26-15)12-7-4-5-9-14(12)21(22,23)24/h4-11H,1-3H3,(H2,25,26,27,28,29,30)
InChIKeyJJSGDYTYZJROTP-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.47
Rot. Bonds3

About N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine

N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 10409409) has the molecular formula C21H19F3N6 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID10409409
Molecular FormulaC21H19F3N6
Molecular Weight412.42 g/mol
Exact Mass412.16
IUPAC NameN-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCC(C)(C)c1cc(Nc2[nH]nc3ncccc23)nc(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C21H19F3N6/c1-20(2,3)15-11-16(28-19-13-8-6-10-25-17(13)29-30-19)27-18(26-15)12-7-4-5-9-14(12)21(22,23)24/h4-11H,1-3H3,(H2,25,26,27,28,29,30)
InChIKeyJJSGDYTYZJROTP-UHFFFAOYSA-N
XLogP5.47
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[3-(2-morpholin-4-ylethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 10052597
N-[6-[3-(dimethylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;N',N'-dimethyl-N-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propyl]ethane-1,2-diamine;N-[6-[3-(methylamino)propyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[3-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]ethanol
CID 159160300
N-[6-pyridin-2-yl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 10137656
N-[2-(2-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[5-ethyl-6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 157337387
N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pteridin-4-amine
CID 20626371
N-(1H-indazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-1,8-naphthyridin-4-amine;vanadium
CID 159535152
1-(1,1-difluoroethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine
CID 134191505
actinium;N-[6-piperidin-1-id-4-yl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 20626308
N-(3-tert-butyl-1-benzofuran-6-yl)-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 134190046
N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 20626488
actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide
CID 158636207
3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyridine
CID 91667303

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 10409409) is N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is CC(C)(C)c1cc(Nc2[nH]nc3ncccc23)nc(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is JJSGDYTYZJROTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6/c1-20(2,3)15-11-16(28-19-13-8-6-10-25-17(13)29-30-19)27-18(26-15)12-7-4-5-9-14(12)21(22,23)24/h4-11H,1-3H3,(H2,25,26,27,28,29,30).
What are the key properties of N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine?
N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 412.42 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 10409409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).