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

C27H32N6O3S — CID 118732246

IUPACN-[1-[(4-methylsulfonylphenyl)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(S(C)(=O)=O)cc4)CC3)nc3ncnn23)c(C)c1
InChIInChI=1S/C27H32N6O3S/c1-18-13-19(2)26(20(3)14-18)36-25-15-24(31-27-28-17-29-33(25)27)30-22-9-11-32(12-10-22)16-21-5-7-23(8-6-21)37(4,34)35/h5-8,13-15,17,22H,9-12,16H2,1-4H3,(H,28,29,30,31)
InChIKeyWRUROWDDXBXGSI-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.32
Rot. Bonds7

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

N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (PubChem CID 118732246) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[1-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
PubChem CID118732246
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC NameN-[1-[(4-methylsulfonylphenyl)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(S(C)(=O)=O)cc4)CC3)nc3ncnn23)c(C)c1
InChIInChI=1S/C27H32N6O3S/c1-18-13-19(2)26(20(3)14-18)36-25-15-24(31-27-28-17-29-33(25)27)30-22-9-11-32(12-10-22)16-21-5-7-23(8-6-21)37(4,34)35/h5-8,13-15,17,22H,9-12,16H2,1-4H3,(H,28,29,30,31)
InChIKeyWRUROWDDXBXGSI-UHFFFAOYSA-N
XLogP4.32
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine (CID 118732246) is N-[1-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)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(S(C)(=O)=O)cc4)CC3)nc3ncnn23)c(C)c1.
What is the InChIKey of N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is WRUROWDDXBXGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-18-13-19(2)26(20(3)14-18)36-25-15-24(31-27-28-17-29-33(25)27)30-22-9-11-32(12-10-22)16-21-5-7-23(8-6-21)37(4,34)35/h5-8,13-15,17,22H,9-12,16H2,1-4H3,(H,28,29,30,31).
What are the key properties of N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine?
N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 520.66 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 118732246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).