2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H40N4O4 — CID 71698754

IUPAC2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3cccc(OCc4ccccc4)c3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H40N4O4/c1-22-28(29(31(38)39)41-32(2,3)4)30(36-17-15-33(5,6)16-18-36)37-27(34-22)20-26(35-37)24-13-10-14-25(19-24)40-21-23-11-8-7-9-12-23/h7-14,19-20,29H,15-18,21H2,1-6H3,(H,38,39)
InChIKeyAQBVIMILJOZIJZ-UHFFFAOYSA-N
MW556.71 g/mol
LogP6.85
Rot. Bonds8

About 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71698754) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[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-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71698754
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3cccc(OCc4ccccc4)c3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H40N4O4/c1-22-28(29(31(38)39)41-32(2,3)4)30(36-17-15-33(5,6)16-18-36)37-27(34-22)20-26(35-37)24-13-10-14-25(19-24)40-21-23-11-8-7-9-12-23/h7-14,19-20,29H,15-18,21H2,1-6H3,(H,38,39)
InChIKeyAQBVIMILJOZIJZ-UHFFFAOYSA-N
XLogP6.85
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[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-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71698754) is 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[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-(3-phenylmethoxyphenyl)pyrazolo[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-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3cccc(OCc4ccccc4)c3)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-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is AQBVIMILJOZIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-22-28(29(31(38)39)41-32(2,3)4)30(36-17-15-33(5,6)16-18-36)37-27(34-22)20-26(35-37)24-13-10-14-25(19-24)40-21-23-11-8-7-9-12-23/h7-14,19-20,29H,15-18,21H2,1-6H3,(H,38,39).
What are the key properties of 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 556.71 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71698754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).