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

C25H24N8O4 — CID 155103048

IUPAC2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O4/c34-14-19-18-3-1-2-4-20(18)33(29-19)24-22-23(32(15-26-22)13-21(36)37)27-25(28-24)31-11-9-30(10-12-31)16-5-7-17(35)8-6-16/h1-8,15,34-35H,9-14H2,(H,36,37)
InChIKeyPIJAVWOAPCEUNY-UHFFFAOYSA-N
MW500.52 g/mol
LogP1.77
Rot. Bonds6

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

2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (PubChem CID 155103048) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
PubChem CID155103048
Molecular FormulaC25H24N8O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O4/c34-14-19-18-3-1-2-4-20(18)33(29-19)24-22-23(32(15-26-22)13-21(36)37)27-25(28-24)31-11-9-30(10-12-31)16-5-7-17(35)8-6-16/h1-8,15,34-35H,9-14H2,(H,36,37)
InChIKeyPIJAVWOAPCEUNY-UHFFFAOYSA-N
XLogP1.77
TPSA145.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[4-Amino-1-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515055
3-[4-Amino-1-[(3-pyrrolidin-1-ylquinoxalin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol
CID 58514995
US10172858, Table 2.28
CID 135911777
US10172858, Table 2.34
CID 136088616
3-[4-Amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78320003
3-[4-Amino-1-[[4-[3-hydroxypropyl(methyl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345059
5-Benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-8-ol;2,2,2-trifluoroacetic acid
CID 118159932
Methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate
CID 123788366
3-[4-Amino-1-[[3-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]indolizin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 144980028
4-(4-Fluorophenyl)-1-[9-(2-hydroxyethyl)-6-indazol-1-ylpurin-2-yl]piperidin-4-ol
CID 155102900
2-[2-[4-(4-Fluorophenyl)-4-hydroxypiperidin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 155102960
2-[2-[4-(3-Fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 155103676

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (CID 155103048) is 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The InChIKey is PIJAVWOAPCEUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O4/c34-14-19-18-3-1-2-4-20(18)33(29-19)24-22-23(32(15-26-22)13-21(36)37)27-25(28-24)31-11-9-30(10-12-31)16-5-7-17(35)8-6-16/h1-8,15,34-35H,9-14H2,(H,36,37).
What are the key properties of 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid has a molecular weight of 500.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 155103048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).