2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid

C25H23N7O4 — CID 155102927

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3Cc4ccccc4C3=O)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H23N7O4/c33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)25-27-22-21(26-15-31(22)14-20(34)35)23(28-25)32-13-16-3-1-2-4-19(16)24(32)36/h1-8,15,33H,9-14H2,(H,34,35)
InChIKeySFUNVHQFDZUBTM-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid (PubChem CID 155102927) has the molecular formula C25H23N7O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid
PubChem CID155102927
Molecular FormulaC25H23N7O4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(N3Cc4ccccc4C3=O)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H23N7O4/c33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)25-27-22-21(26-15-31(22)14-20(34)35)23(28-25)32-13-16-3-1-2-4-19(16)24(32)36/h1-8,15,33H,9-14H2,(H,34,35)
InChIKeySFUNVHQFDZUBTM-UHFFFAOYSA-N
XLogP2.10
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid (CID 155102927) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(N3Cc4ccccc4C3=O)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid?
The InChIKey is SFUNVHQFDZUBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4/c33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)25-27-22-21(26-15-31(22)14-20(34)35)23(28-25)32-13-16-3-1-2-4-19(16)24(32)36/h1-8,15,33H,9-14H2,(H,34,35).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid has a molecular weight of 485.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 155102927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).