N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide

C22H25N7O2 — CID 145365076

IUPACN-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2C1CCC(CN2CC3(CCN3)C2)O1)c1ccccc1
InChIInChI=1S/C22H25N7O2/c30-21(15-4-2-1-3-5-15)27-19-18-20(24-13-23-19)29(14-25-18)17-7-6-16(31-17)10-28-11-22(12-28)8-9-26-22/h1-5,13-14,16-17,26H,6-12H2,(H,23,24,27,30)
InChIKeyRHYZGBNHCOMMJU-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.80
Rot. Bonds5

About N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 145365076) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID145365076
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC NameN-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2C1CCC(CN2CC3(CCN3)C2)O1)c1ccccc1
InChIInChI=1S/C22H25N7O2/c30-21(15-4-2-1-3-5-15)27-19-18-20(24-13-23-19)29(14-25-18)17-7-6-16(31-17)10-28-11-22(12-28)8-9-26-22/h1-5,13-14,16-17,26H,6-12H2,(H,23,24,27,30)
InChIKeyRHYZGBNHCOMMJU-UHFFFAOYSA-N
XLogP1.80
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[9-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 156542768
9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-amine
CID 145365063
N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol
CID 145365193
tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol
CID 145365006
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
9-[5-(2,5-diazaspiro[3.4]octan-2-ylmethyl)oxolan-2-yl]purin-6-amine
CID 145365104
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90477184
N-[9-[(2R,5S)-5-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 130245060

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 145365076) is N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2C1CCC(CN2CC3(CCN3)C2)O1)c1ccccc1.
What is the InChIKey of N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is RHYZGBNHCOMMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c30-21(15-4-2-1-3-5-15)27-19-18-20(24-13-23-19)29(14-25-18)17-7-6-16(31-17)10-28-11-22(12-28)8-9-26-22/h1-5,13-14,16-17,26H,6-12H2,(H,23,24,27,30).
What are the key properties of N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 419.49 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 145365076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).