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

C25H24N8O4 — CID 155102961

IUPAC2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4c(CO)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O4/c34-14-16-2-1-3-20-19(16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-10-8-30(9-11-31)17-4-6-18(35)7-5-17/h1-7,12,15,34-35H,8-11,13-14H2,(H,36,37)
InChIKeyLVKBKVBNWJYNJQ-UHFFFAOYSA-N
MW500.52 g/mol
LogP1.77
Rot. Bonds6

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

2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (PubChem CID 155102961) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
PubChem CID155102961
Molecular FormulaC25H24N8O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3ncc4c(CO)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H24N8O4/c34-14-16-2-1-3-20-19(16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-10-8-30(9-11-31)17-4-6-18(35)7-5-17/h1-7,12,15,34-35H,8-11,13-14H2,(H,36,37)
InChIKeyLVKBKVBNWJYNJQ-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (CID 155102961) is 2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-n3ncc4c(CO)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The InChIKey is LVKBKVBNWJYNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O4/c34-14-16-2-1-3-20-19(16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-10-8-30(9-11-31)17-4-6-18(35)7-5-17/h1-7,12,15,34-35H,8-11,13-14H2,(H,36,37).
What are the key properties of 2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
2-[6-[4-(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-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 155102961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).