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

C28H25N9O — CID 155103060

IUPAC4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5ccccn5)c4n3)CC2)cc1
InChIInChI=1S/C28H25N9O/c38-23-10-8-22(9-11-23)34-13-15-35(16-14-34)28-32-26-25(30-19-36(26)18-21-6-3-4-12-29-21)27(33-28)37-24-7-2-1-5-20(24)17-31-37/h1-12,17,19,38H,13-16,18H2
InChIKeyLYIWBGRTXWQAQC-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.64
Rot. Bonds5

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

4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol (PubChem CID 155103060) has the molecular formula C28H25N9O and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
PubChem CID155103060
Molecular FormulaC28H25N9O
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5ccccn5)c4n3)CC2)cc1
InChIInChI=1S/C28H25N9O/c38-23-10-8-22(9-11-23)34-13-15-35(16-14-34)28-32-26-25(30-19-36(26)18-21-6-3-4-12-29-21)27(33-28)37-24-7-2-1-5-20(24)17-31-37/h1-12,17,19,38H,13-16,18H2
InChIKeyLYIWBGRTXWQAQC-UHFFFAOYSA-N
XLogP3.64
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol (CID 155103060) is 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5ccccn5)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is LYIWBGRTXWQAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O/c38-23-10-8-22(9-11-23)34-13-15-35(16-14-34)28-32-26-25(30-19-36(26)18-21-6-3-4-12-29-21)27(33-28)37-24-7-2-1-5-20(24)17-31-37/h1-12,17,19,38H,13-16,18H2.
What are the key properties of 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 503.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-indazol-1-yl-9-(pyridin-2-ylmethyl)purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155103060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).