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

C26H28N4O3 — CID 155554951

IUPAC2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(Nc2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C26H28N4O3/c1-16-11-13-19(14-12-16)28-24-22(23(25(31)32)33-26(3,4)5)17(2)27-21-15-20(29-30(21)24)18-9-7-6-8-10-18/h6-15,23,28H,1-5H3,(H,31,32)
InChIKeyYVYXUSAIGXSJJS-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.70
Rot. Bonds6

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

2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155554951) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID155554951
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(Nc2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C26H28N4O3/c1-16-11-13-19(14-12-16)28-24-22(23(25(31)32)33-26(3,4)5)17(2)27-21-15-20(29-30(21)24)18-9-7-6-8-10-18/h6-15,23,28H,1-5H3,(H,31,32)
InChIKeyYVYXUSAIGXSJJS-UHFFFAOYSA-N
XLogP5.70
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155554951) is 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(Nc2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YVYXUSAIGXSJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-16-11-13-19(14-12-16)28-24-22(23(25(31)32)33-26(3,4)5)17(2)27-21-15-20(29-30(21)24)18-9-7-6-8-10-18/h6-15,23,28H,1-5H3,(H,31,32).
What are the key properties of 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 444.54 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-7-(4-methylanilino)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155554951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).