N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide

C23H27N7O2 — CID 156542768

IUPACN-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2C1CCC(CN2CCC3(CNC3)C2)O1)c1ccccc1
InChIInChI=1S/C23H27N7O2/c31-22(16-4-2-1-3-5-16)28-20-19-21(26-14-25-20)30(15-27-19)18-7-6-17(32-18)10-29-9-8-23(13-29)11-24-12-23/h1-5,14-15,17-18,24H,6-13H2,(H,25,26,28,31)
InChIKeyQOMWLHJNXWWGBL-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.05
Rot. Bonds5

About N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 156542768) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID156542768
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC NameN-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2C1CCC(CN2CCC3(CNC3)C2)O1)c1ccccc1
InChIInChI=1S/C23H27N7O2/c31-22(16-4-2-1-3-5-16)28-20-19-21(26-14-25-20)30(15-27-19)18-7-6-17(32-18)10-29-9-8-23(13-29)11-24-12-23/h1-5,14-15,17-18,24H,6-13H2,(H,25,26,28,31)
InChIKeyQOMWLHJNXWWGBL-UHFFFAOYSA-N
XLogP2.05
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 156542768) is N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2C1CCC(CN2CCC3(CNC3)C2)O1)c1ccccc1.
What is the InChIKey of N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is QOMWLHJNXWWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c31-22(16-4-2-1-3-5-16)28-20-19-21(26-14-25-20)30(15-27-19)18-7-6-17(32-18)10-29-9-8-23(13-29)11-24-12-23/h1-5,14-15,17-18,24H,6-13H2,(H,25,26,28,31).
What are the key properties of N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 433.52 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 156542768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).