2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H34N4O3 — CID 71730419

IUPAC2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3ccccc3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H34N4O3/c1-17-21(22(24(31)32)33-25(2,3)4)23(29-14-12-26(5,6)13-15-29)30-20(27-17)16-19(28-30)18-10-8-7-9-11-18/h7-11,16,22H,12-15H2,1-6H3,(H,31,32)
InChIKeyYYAGFKRZXPZDJF-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.27
Rot. Bonds5

About 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71730419) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71730419
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3ccccc3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H34N4O3/c1-17-21(22(24(31)32)33-25(2,3)4)23(29-14-12-26(5,6)13-15-29)30-20(27-17)16-19(28-30)18-10-8-7-9-11-18/h7-11,16,22H,12-15H2,1-6H3,(H,31,32)
InChIKeyYYAGFKRZXPZDJF-UHFFFAOYSA-N
XLogP5.27
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71730419) is 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3ccccc3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YYAGFKRZXPZDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-17-21(22(24(31)32)33-25(2,3)4)23(29-14-12-26(5,6)13-15-29)30-20(27-17)16-19(28-30)18-10-8-7-9-11-18/h7-11,16,22H,12-15H2,1-6H3,(H,31,32).
What are the key properties of 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 450.58 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71730419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).