4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid

C25H24N4O5 — CID 163264656

IUPAC4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid
SMILESCOc1ccc(-c2ccnc3cc(NC(=O)CCCc4ccc(C(=O)O)cc4)nn23)cc1OC
InChIInChI=1S/C25H24N4O5/c1-33-20-11-10-18(14-21(20)34-2)19-12-13-26-23-15-22(28-29(19)23)27-24(30)5-3-4-16-6-8-17(9-7-16)25(31)32/h6-15H,3-5H2,1-2H3,(H,31,32)(H,27,28,30)
InChIKeyNVKJPPXFZPANHE-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.07
Rot. Bonds9

About 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid

4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid (PubChem CID 163264656) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid
PubChem CID163264656
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid
SMILESCOc1ccc(-c2ccnc3cc(NC(=O)CCCc4ccc(C(=O)O)cc4)nn23)cc1OC
InChIInChI=1S/C25H24N4O5/c1-33-20-11-10-18(14-21(20)34-2)19-12-13-26-23-15-22(28-29(19)23)27-24(30)5-3-4-16-6-8-17(9-7-16)25(31)32/h6-15H,3-5H2,1-2H3,(H,31,32)(H,27,28,30)
InChIKeyNVKJPPXFZPANHE-UHFFFAOYSA-N
XLogP4.07
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid?
The IUPAC name of 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid (CID 163264656) is 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid?
The canonical SMILES for 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid is COc1ccc(-c2ccnc3cc(NC(=O)CCCc4ccc(C(=O)O)cc4)nn23)cc1OC.
What is the InChIKey of 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid?
The InChIKey is NVKJPPXFZPANHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-33-20-11-10-18(14-21(20)34-2)19-12-13-26-23-15-22(28-29(19)23)27-24(30)5-3-4-16-6-8-17(9-7-16)25(31)32/h6-15H,3-5H2,1-2H3,(H,31,32)(H,27,28,30).
What are the key properties of 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid?
4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid has a molecular weight of 460.49 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-4-oxobutyl]benzoic acid is sourced from PubChem (CID 163264656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).