2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid

C25H24N8O4 — CID 155103007

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid
SMILESCOc1ccc2cnn(-c3nc(N4CCN(c5ccc(O)cc5)CC4)nc4c3ncn4CC(=O)O)c2c1
InChIInChI=1S/C25H24N8O4/c1-37-19-7-2-16-13-27-33(20(16)12-19)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-10-8-30(9-11-31)17-3-5-18(34)6-4-17/h2-7,12-13,15,34H,8-11,14H2,1H3,(H,35,36)
InChIKeyGTMPRJJDXKYANT-UHFFFAOYSA-N
MW500.52 g/mol
LogP2.29
Rot. Bonds6

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid (PubChem CID 155103007) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid
PubChem CID155103007
Molecular FormulaC25H24N8O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid
SMILESCOc1ccc2cnn(-c3nc(N4CCN(c5ccc(O)cc5)CC4)nc4c3ncn4CC(=O)O)c2c1
InChIInChI=1S/C25H24N8O4/c1-37-19-7-2-16-13-27-33(20(16)12-19)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-10-8-30(9-11-31)17-3-5-18(34)6-4-17/h2-7,12-13,15,34H,8-11,14H2,1H3,(H,35,36)
InChIKeyGTMPRJJDXKYANT-UHFFFAOYSA-N
XLogP2.29
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid (CID 155103007) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid is COc1ccc2cnn(-c3nc(N4CCN(c5ccc(O)cc5)CC4)nc4c3ncn4CC(=O)O)c2c1.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid?
The InChIKey is GTMPRJJDXKYANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O4/c1-37-19-7-2-16-13-27-33(20(16)12-19)24-22-23(32(15-26-22)14-21(35)36)28-25(29-24)31-10-8-30(9-11-31)17-3-5-18(34)6-4-17/h2-7,12-13,15,34H,8-11,14H2,1H3,(H,35,36).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid has a molecular weight of 500.52 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(6-methoxyindazol-1-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 155103007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).