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

C24H22N12O — CID 155102854

IUPAC4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1
InChIInChI=1S/C24H22N12O/c37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36/h1-8,13,15,37H,9-12,14H2,(H,29,30,31,32)
InChIKeyGPFIEBMXWWEILO-UHFFFAOYSA-N
MW494.52 g/mol
LogP1.76
Rot. Bonds5

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

4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102854) has the molecular formula C24H22N12O and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
PubChem CID155102854
Molecular FormulaC24H22N12O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1
InChIInChI=1S/C24H22N12O/c37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36/h1-8,13,15,37H,9-12,14H2,(H,29,30,31,32)
InChIKeyGPFIEBMXWWEILO-UHFFFAOYSA-N
XLogP1.76
TPSA142.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 51.76
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-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol (CID 155102854) is 4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is GPFIEBMXWWEILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N12O/c37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36/h1-8,13,15,37H,9-12,14H2,(H,29,30,31,32).
What are the key properties of 4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 494.52 g/mol, XLogP of 1.76, 5 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-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).