5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol

C16H18F2N6O — CID 137359948

IUPAC5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol
SMILESNc1nc2c(O)cccc2c2nc(C3CCCN(CC(F)F)C3)nn12
InChIInChI=1S/C16H18F2N6O/c17-12(18)8-23-6-2-3-9(7-23)14-21-15-10-4-1-5-11(25)13(10)20-16(19)24(15)22-14/h1,4-5,9,12,25H,2-3,6-8H2,(H2,19,20)
InChIKeyZPGFOYUMBGORCY-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.01
Rot. Bonds3

About 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol

5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol (PubChem CID 137359948) has the molecular formula C16H18F2N6O and a molecular weight of 348.36 g/mol. Its IUPAC name is 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol.

Molecular Properties

Compound Name5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol
PubChem CID137359948
Molecular FormulaC16H18F2N6O
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol
SMILESNc1nc2c(O)cccc2c2nc(C3CCCN(CC(F)F)C3)nn12
InChIInChI=1S/C16H18F2N6O/c17-12(18)8-23-6-2-3-9(7-23)14-21-15-10-4-1-5-11(25)13(10)20-16(19)24(15)22-14/h1,4-5,9,12,25H,2-3,6-8H2,(H2,19,20)
InChIKeyZPGFOYUMBGORCY-UHFFFAOYSA-N
XLogP2.01
TPSA92.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol?
The IUPAC name of 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol (CID 137359948) is 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol.
What is the SMILES notation for 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol?
The canonical SMILES for 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol is Nc1nc2c(O)cccc2c2nc(C3CCCN(CC(F)F)C3)nn12.
What is the InChIKey of 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol?
The InChIKey is ZPGFOYUMBGORCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O/c17-12(18)8-23-6-2-3-9(7-23)14-21-15-10-4-1-5-11(25)13(10)20-16(19)24(15)22-14/h1,4-5,9,12,25H,2-3,6-8H2,(H2,19,20).
What are the key properties of 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol?
5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol has a molecular weight of 348.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[1-(2,2-difluoroethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-7-ol is sourced from PubChem (CID 137359948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).