4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C16H12F3N7O — CID 142624231

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)[nH]nc2n1
InChIInChI=1S/C16H12F3N7O/c1-6-11(7(2)27-26-6)10-4-3-8-12(24-25-14(8)22-10)13-9(16(17,18)19)5-21-15(20)23-13/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25)
InChIKeyZGBTZNVNGSNKPN-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.29
Rot. Bonds2

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142624231) has the molecular formula C16H12F3N7O and a molecular weight of 375.31 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142624231
Molecular FormulaC16H12F3N7O
Molecular Weight375.31 g/mol
Exact Mass375.11
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)[nH]nc2n1
InChIInChI=1S/C16H12F3N7O/c1-6-11(7(2)27-26-6)10-4-3-8-12(24-25-14(8)22-10)13-9(16(17,18)19)5-21-15(20)23-13/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25)
InChIKeyZGBTZNVNGSNKPN-UHFFFAOYSA-N
XLogP3.29
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142624231) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)[nH]nc2n1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZGBTZNVNGSNKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N7O/c1-6-11(7(2)27-26-6)10-4-3-8-12(24-25-14(8)22-10)13-9(16(17,18)19)5-21-15(20)23-13/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 375.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142624231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).