N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine

C26H28F2N6O — CID 118732262

IUPACN-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
SMILESCc1cc(C)c(Oc2cc(NC3CCN(Cc4ccc(F)cc4F)CC3)nc3ncnn23)c(C)c1
InChIInChI=1S/C26H28F2N6O/c1-16-10-17(2)25(18(3)11-16)35-24-13-23(32-26-29-15-30-34(24)26)31-21-6-8-33(9-7-21)14-19-4-5-20(27)12-22(19)28/h4-5,10-13,15,21H,6-9,14H2,1-3H3,(H,29,30,31,32)
InChIKeyXWEBOFDUHCKGPZ-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.20
Rot. Bonds6

About N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine

N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118732262) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
PubChem CID118732262
Molecular FormulaC26H28F2N6O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC NameN-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
SMILESCc1cc(C)c(Oc2cc(NC3CCN(Cc4ccc(F)cc4F)CC3)nc3ncnn23)c(C)c1
InChIInChI=1S/C26H28F2N6O/c1-16-10-17(2)25(18(3)11-16)35-24-13-23(32-26-29-15-30-34(24)26)31-21-6-8-33(9-7-21)14-19-4-5-20(27)12-22(19)28/h4-5,10-13,15,21H,6-9,14H2,1-3H3,(H,29,30,31,32)
InChIKeyXWEBOFDUHCKGPZ-UHFFFAOYSA-N
XLogP5.20
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (CID 118732262) is N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine is Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccc(F)cc4F)CC3)nc3ncnn23)c(C)c1.
What is the InChIKey of N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is XWEBOFDUHCKGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-16-10-17(2)25(18(3)11-16)35-24-13-23(32-26-29-15-30-34(24)26)31-21-6-8-33(9-7-21)14-19-4-5-20(27)12-22(19)28/h4-5,10-13,15,21H,6-9,14H2,1-3H3,(H,29,30,31,32).
What are the key properties of N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 478.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 118732262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).