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

C27H26N8O5 — CID 155102887

IUPAC2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESCCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12
InChIInChI=1S/C27H26N8O5/c1-2-40-26(39)22-19-5-3-4-6-20(19)35(31-22)25-23-24(34(16-28-23)15-21(37)38)29-27(30-25)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17/h3-10,16,36H,2,11-15H2,1H3,(H,37,38)
InChIKeyKVZZXKJPAUTNFP-UHFFFAOYSA-N
MW542.56 g/mol
LogP2.46
Rot. Bonds7

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

2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (PubChem CID 155102887) has the molecular formula C27H26N8O5 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
PubChem CID155102887
Molecular FormulaC27H26N8O5
Molecular Weight542.56 g/mol
Exact Mass542.20
IUPAC Name2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESCCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12
InChIInChI=1S/C27H26N8O5/c1-2-40-26(39)22-19-5-3-4-6-20(19)35(31-22)25-23-24(34(16-28-23)15-21(37)38)29-27(30-25)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17/h3-10,16,36H,2,11-15H2,1H3,(H,37,38)
InChIKeyKVZZXKJPAUTNFP-UHFFFAOYSA-N
XLogP2.46
TPSA151.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (CID 155102887) is 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is CCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The InChIKey is KVZZXKJPAUTNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O5/c1-2-40-26(39)22-19-5-3-4-6-20(19)35(31-22)25-23-24(34(16-28-23)15-21(37)38)29-27(30-25)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17/h3-10,16,36H,2,11-15H2,1H3,(H,37,38).
What are the key properties of 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid has a molecular weight of 542.56 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 155102887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).