1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid

C25H22N8O5 — CID 155103037

IUPAC1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4c(C(=O)O)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H22N8O5/c34-16-6-4-15(5-7-16)30-8-10-31(11-9-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-3-1-2-17(24(37)38)18(19)12-27-33/h1-7,12,14,34H,8-11,13H2,(H,35,36)(H,37,38)
InChIKeyMRMDGEKKDMKLSM-UHFFFAOYSA-N
MW514.50 g/mol
LogP1.98
Rot. Bonds6

About 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid

1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid (PubChem CID 155103037) has the molecular formula C25H22N8O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid
PubChem CID155103037
Molecular FormulaC25H22N8O5
Molecular Weight514.50 g/mol
Exact Mass514.17
IUPAC Name1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4c(C(=O)O)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H22N8O5/c34-16-6-4-15(5-7-16)30-8-10-31(11-9-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-3-1-2-17(24(37)38)18(19)12-27-33/h1-7,12,14,34H,8-11,13H2,(H,35,36)(H,37,38)
InChIKeyMRMDGEKKDMKLSM-UHFFFAOYSA-N
XLogP1.98
TPSA162.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid?
The IUPAC name of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid (CID 155103037) is 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid.
What is the SMILES notation for 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid?
The canonical SMILES for 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid is O=C(O)Cn1cnc2c(-n3ncc4c(C(=O)O)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid?
The InChIKey is MRMDGEKKDMKLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O5/c34-16-6-4-15(5-7-16)30-8-10-31(11-9-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-3-1-2-17(24(37)38)18(19)12-27-33/h1-7,12,14,34H,8-11,13H2,(H,35,36)(H,37,38).
What are the key properties of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid?
1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid has a molecular weight of 514.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid is sourced from PubChem (CID 155103037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).