1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine

C17H15F5N6O — CID 146448421

IUPAC1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCC(F)(F)CC1
InChIInChI=1S/C17H15F5N6O/c18-16(19)4-1-10(2-5-16)28-14-12(13(23)25-8-26-14)15(27-28)29-11-7-9(3-6-24-11)17(20,21)22/h3,6-8,10H,1-2,4-5H2,(H2,23,25,26)
InChIKeyZZTJTLAYEAOFOL-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.36
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine

1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146448421) has the molecular formula C17H15F5N6O and a molecular weight of 414.34 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146448421
Molecular FormulaC17H15F5N6O
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCC(F)(F)CC1
InChIInChI=1S/C17H15F5N6O/c18-16(19)4-1-10(2-5-16)28-14-12(13(23)25-8-26-14)15(27-28)29-11-7-9(3-6-24-11)17(20,21)22/h3,6-8,10H,1-2,4-5H2,(H2,23,25,26)
InChIKeyZZTJTLAYEAOFOL-UHFFFAOYSA-N
XLogP4.36
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146448421) is 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZZTJTLAYEAOFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N6O/c18-16(19)4-1-10(2-5-16)28-14-12(13(23)25-8-26-14)15(27-28)29-11-7-9(3-6-24-11)17(20,21)22/h3,6-8,10H,1-2,4-5H2,(H2,23,25,26).
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 414.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146448421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).