2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

C22H28N6O3 — CID 53202690

IUPAC2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCN(c2cc(C(C)C)n3cnnc3n2)CC1
InChIInChI=1S/C22H28N6O3/c1-15(2)17-13-20(24-22-25-23-14-28(17)22)26-9-11-27(12-10-26)21(29)16(3)31-19-8-6-5-7-18(19)30-4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyMEXFOKMHRPQZMP-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.37
Rot. Bonds6

About 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (PubChem CID 53202690) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
PubChem CID53202690
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCN(c2cc(C(C)C)n3cnnc3n2)CC1
InChIInChI=1S/C22H28N6O3/c1-15(2)17-13-20(24-22-25-23-14-28(17)22)26-9-11-27(12-10-26)21(29)16(3)31-19-8-6-5-7-18(19)30-4/h5-8,13-16H,9-12H2,1-4H3
InChIKeyMEXFOKMHRPQZMP-UHFFFAOYSA-N
XLogP2.37
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (CID 53202690) is 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is COc1ccccc1OC(C)C(=O)N1CCN(c2cc(C(C)C)n3cnnc3n2)CC1.
What is the InChIKey of 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The InChIKey is MEXFOKMHRPQZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-15(2)17-13-20(24-22-25-23-14-28(17)22)26-9-11-27(12-10-26)21(29)16(3)31-19-8-6-5-7-18(19)30-4/h5-8,13-16H,9-12H2,1-4H3.
What are the key properties of 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one has a molecular weight of 424.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-1-[4-(5-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 53202690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).