4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol

C25H26N8O3 — CID 155102909

IUPAC4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol
SMILESOCCn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H26N8O3/c34-14-13-32-16-26-22-23(32)27-25(31-11-9-30(10-12-31)17-5-7-18(36)8-6-17)28-24(22)33-21-4-2-1-3-19(21)20(15-35)29-33/h1-8,16,34-36H,9-15H2
InChIKeyMTOMOEQVJXAUJE-UHFFFAOYSA-N
MW486.54 g/mol
LogP1.68
Rot. Bonds6

About 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol

4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102909) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol
PubChem CID155102909
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol
SMILESOCCn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H26N8O3/c34-14-13-32-16-26-22-23(32)27-25(31-11-9-30(10-12-31)17-5-7-18(36)8-6-17)28-24(22)33-21-4-2-1-3-19(21)20(15-35)29-33/h1-8,16,34-36H,9-15H2
InChIKeyMTOMOEQVJXAUJE-UHFFFAOYSA-N
XLogP1.68
TPSA128.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol (CID 155102909) is 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol is OCCn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is MTOMOEQVJXAUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c34-14-13-32-16-26-22-23(32)27-25(31-11-9-30(10-12-31)17-5-7-18(36)8-6-17)28-24(22)33-21-4-2-1-3-19(21)20(15-35)29-33/h1-8,16,34-36H,9-15H2.
What are the key properties of 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol?
4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 486.54 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(2-hydroxyethyl)-6-[3-(hydroxymethyl)indazol-1-yl]purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).