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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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).