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

C27H32N6O — CID 118732260

IUPACN-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
SMILESCc1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)n4ncnc4n3)CC2)cc1
InChIInChI=1S/C27H32N6O/c1-18-5-7-22(8-6-18)16-32-11-9-23(10-12-32)30-24-15-25(33-27(31-24)28-17-29-33)34-26-20(3)13-19(2)14-21(26)4/h5-8,13-15,17,23H,9-12,16H2,1-4H3,(H,28,29,30,31)
InChIKeyKCRKROXLZWIFIT-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.23
Rot. Bonds6

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

N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118732260) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)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-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
PubChem CID118732260
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
SMILESCc1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)n4ncnc4n3)CC2)cc1
InChIInChI=1S/C27H32N6O/c1-18-5-7-22(8-6-18)16-32-11-9-23(10-12-32)30-24-15-25(33-27(31-24)28-17-29-33)34-26-20(3)13-19(2)14-21(26)4/h5-8,13-15,17,23H,9-12,16H2,1-4H3,(H,28,29,30,31)
InChIKeyKCRKROXLZWIFIT-UHFFFAOYSA-N
XLogP5.23
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.23
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-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732263
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-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732262
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 3059133
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172901713
6-methyl-N-[1-[(4-methylphenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171998278
N-methyl-1-[(4-methylphenyl)methyl]piperidin-4-amine
CID 43315345
4-[[2-chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 134139054
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171996026
1-benzyl-N-[2-nitro-5-(2,4,6-trimethylphenoxy)phenyl]piperidin-4-amine
CID 73053916
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)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-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (CID 118732260) is N-[1-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine is Cc1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)n4ncnc4n3)CC2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is KCRKROXLZWIFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-18-5-7-22(8-6-18)16-32-11-9-23(10-12-32)30-24-15-25(33-27(31-24)28-17-29-33)34-26-20(3)13-19(2)14-21(26)4/h5-8,13-15,17,23H,9-12,16H2,1-4H3,(H,28,29,30,31).
What are the key properties of N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 456.59 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 118732260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).