4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol

C25H24N12O — CID 155102945

IUPAC4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCc5nn[nH]n5)c4n3)CC2)cc1
InChIInChI=1S/C25H24N12O/c38-19-7-5-18(6-8-19)34-11-13-35(14-12-34)25-28-23-22(26-16-36(23)10-9-21-30-32-33-31-21)24(29-25)37-20-4-2-1-3-17(20)15-27-37/h1-8,15-16,38H,9-14H2,(H,30,31,32,33)
InChIKeyZRKROBODNUQELS-UHFFFAOYSA-N
MW508.55 g/mol
LogP1.95
Rot. Bonds6

About 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol

4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102945) has the molecular formula C25H24N12O and a molecular weight of 508.55 g/mol. Its IUPAC name is 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol
PubChem CID155102945
Molecular FormulaC25H24N12O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCc5nn[nH]n5)c4n3)CC2)cc1
InChIInChI=1S/C25H24N12O/c38-19-7-5-18(6-8-19)34-11-13-35(14-12-34)25-28-23-22(26-16-36(23)10-9-21-30-32-33-31-21)24(29-25)37-20-4-2-1-3-17(20)15-27-37/h1-8,15-16,38H,9-14H2,(H,30,31,32,33)
InChIKeyZRKROBODNUQELS-UHFFFAOYSA-N
XLogP1.95
TPSA142.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol (CID 155102945) is 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCc5nn[nH]n5)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is ZRKROBODNUQELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N12O/c38-19-7-5-18(6-8-19)34-11-13-35(14-12-34)25-28-23-22(26-16-36(23)10-9-21-30-32-33-31-21)24(29-25)37-20-4-2-1-3-17(20)15-27-37/h1-8,15-16,38H,9-14H2,(H,30,31,32,33).
What are the key properties of 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 508.55 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).