2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid

C25H22N12O3 — CID 155102920

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H22N12O3/c38-16-7-5-15(6-8-16)34-9-11-35(12-10-34)25-27-23-21(26-14-36(23)13-19(39)40)24(28-25)37-18-4-2-1-3-17(18)20(31-37)22-29-32-33-30-22/h1-8,14,38H,9-13H2,(H,39,40)(H,29,30,32,33)
InChIKeyJXXXTFSMUKVOSJ-UHFFFAOYSA-N
MW538.53 g/mol
LogP1.46
Rot. Bonds6

About 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid (PubChem CID 155102920) has the molecular formula C25H22N12O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid
PubChem CID155102920
Molecular FormulaC25H22N12O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H22N12O3/c38-16-7-5-15(6-8-16)34-9-11-35(12-10-34)25-27-23-21(26-14-36(23)13-19(39)40)24(28-25)37-18-4-2-1-3-17(18)20(31-37)22-29-32-33-30-22/h1-8,14,38H,9-13H2,(H,39,40)(H,29,30,32,33)
InChIKeyJXXXTFSMUKVOSJ-UHFFFAOYSA-N
XLogP1.46
TPSA179.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid (CID 155102920) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid?
The InChIKey is JXXXTFSMUKVOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N12O3/c38-16-7-5-15(6-8-16)34-9-11-35(12-10-34)25-27-23-21(26-14-36(23)13-19(39)40)24(28-25)37-18-4-2-1-3-17(18)20(31-37)22-29-32-33-30-22/h1-8,14,38H,9-13H2,(H,39,40)(H,29,30,32,33).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid has a molecular weight of 538.53 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 155102920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).