N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C16H20F3N5O2 — CID 118131445

IUPACN,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1nn(C2CCCCO2)c2ncnc(NC3CCCCO3)c12
InChIInChI=1S/C16H20F3N5O2/c17-16(18,19)13-12-14(22-10-5-1-3-7-25-10)20-9-21-15(12)24(23-13)11-6-2-4-8-26-11/h9-11H,1-8H2,(H,20,21,22)
InChIKeyMCIRKPWSLIKDAI-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.48
Rot. Bonds3

About N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine

N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118131445) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118131445
Molecular FormulaC16H20F3N5O2
Molecular Weight371.36 g/mol
Exact Mass371.16
IUPAC NameN,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1nn(C2CCCCO2)c2ncnc(NC3CCCCO3)c12
InChIInChI=1S/C16H20F3N5O2/c17-16(18,19)13-12-14(22-10-5-1-3-7-25-10)20-9-21-15(12)24(23-13)11-6-2-4-8-26-11/h9-11H,1-8H2,(H,20,21,22)
InChIKeyMCIRKPWSLIKDAI-UHFFFAOYSA-N
XLogP3.48
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118131445) is N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine is FC(F)(F)c1nn(C2CCCCO2)c2ncnc(NC3CCCCO3)c12.
What is the InChIKey of N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MCIRKPWSLIKDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c17-16(18,19)13-12-14(22-10-5-1-3-7-25-10)20-9-21-15(12)24(23-13)11-6-2-4-8-26-11/h9-11H,1-8H2,(H,20,21,22).
What are the key properties of N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 371.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(oxan-2-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118131445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).