N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine

C26H28F2N6O — CID 118732263

IUPACN-[1-[(3,4-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)c(F)c4)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)31-20-6-8-33(9-7-20)14-19-4-5-21(27)22(28)12-19/h4-5,10-13,15,20H,6-9,14H2,1-3H3,(H,29,30,31,32)
InChIKeySFNJMYAQRBMAAK-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.20
Rot. Bonds6

About N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118732263) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[1-[(3,4-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-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
PubChem CID118732263
Molecular FormulaC26H28F2N6O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC NameN-[1-[(3,4-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)c(F)c4)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)31-20-6-8-33(9-7-20)14-19-4-5-21(27)22(28)12-19/h4-5,10-13,15,20H,6-9,14H2,1-3H3,(H,29,30,31,32)
InChIKeySFNJMYAQRBMAAK-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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Related Compounds

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732257
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732260
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
2-[[4-[[7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 118732256
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-ethoxypyrimidin-4-amine
CID 133490649
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 56574362
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-ethyl-1,3,4-oxadiazol-2-amine
CID 154868110
4-N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901558
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 60534426
6-chloro-4-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 55829581
N-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 5184956
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-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-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (CID 118732263) is N-[1-[(3,4-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-[(3,4-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-[(3,4-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)c(F)c4)CC3)nc3ncnn23)c(C)c1.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is SFNJMYAQRBMAAK-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)31-20-6-8-33(9-7-20)14-19-4-5-21(27)22(28)12-19/h4-5,10-13,15,20H,6-9,14H2,1-3H3,(H,29,30,31,32).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
N-[1-[(3,4-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-[(3,4-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 118732263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).