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

C26H29FN6O — CID 118732257

IUPACN-[1-[(4-fluorophenyl)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)cc4)CC3)nc3ncnn23)c(C)c1
InChIInChI=1S/C26H29FN6O/c1-17-12-18(2)25(19(3)13-17)34-24-14-23(31-26-28-16-29-33(24)26)30-22-8-10-32(11-9-22)15-20-4-6-21(27)7-5-20/h4-7,12-14,16,22H,8-11,15H2,1-3H3,(H,28,29,30,31)
InChIKeyKUXHMSODHPAZNT-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.06
Rot. Bonds6

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

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118732257) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
PubChem CID118732257
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC NameN-[1-[(4-fluorophenyl)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)cc4)CC3)nc3ncnn23)c(C)c1
InChIInChI=1S/C26H29FN6O/c1-17-12-18(2)25(19(3)13-17)34-24-14-23(31-26-28-16-29-33(24)26)30-22-8-10-32(11-9-22)15-20-4-6-21(27)7-5-20/h4-7,12-14,16,22H,8-11,15H2,1-3H3,(H,28,29,30,31)
InChIKeyKUXHMSODHPAZNT-UHFFFAOYSA-N
XLogP5.06
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732263
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-(3,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 5184956
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901667
1-[(4-ethoxyphenyl)methyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 4551536
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-ethoxypyrimidin-4-amine
CID 133490649
4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 134139054
1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
CID 73053916
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171996026
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 3059133

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (CID 118732257) is N-[1-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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)cc4)CC3)nc3ncnn23)c(C)c1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is KUXHMSODHPAZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-17-12-18(2)25(19(3)13-17)34-24-14-23(31-26-28-16-29-33(24)26)30-22-8-10-32(11-9-22)15-20-4-6-21(27)7-5-20/h4-7,12-14,16,22H,8-11,15H2,1-3H3,(H,28,29,30,31).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 460.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 118732257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).