N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol

C27H37N7O4 — CID 145365193

IUPACN-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol
SMILESCC(C)(O)O.O=C(Nc1ncnc2c1ncn2C1CCC(CN2CCCCC23CNC3)O1)c1ccccc1
InChIInChI=1S/C24H29N7O2.C3H8O2/c32-23(17-6-2-1-3-7-17)29-21-20-22(27-15-26-21)31(16-28-20)19-9-8-18(33-19)12-30-11-5-4-10-24(30)13-25-14-24;1-3(2,4)5/h1-3,6-7,15-16,18-19,25H,4-5,8-14H2,(H,26,27,29,32);4-5H,1-2H3
InChIKeyGKKACYWIFJUUPL-UHFFFAOYSA-N
MW523.64 g/mol
LogP2.29
Rot. Bonds5

About N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol

N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol (PubChem CID 145365193) has the molecular formula C27H37N7O4 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol.

Molecular Properties

Compound NameN-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol
PubChem CID145365193
Molecular FormulaC27H37N7O4
Molecular Weight523.64 g/mol
Exact Mass523.29
IUPAC NameN-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol
SMILESCC(C)(O)O.O=C(Nc1ncnc2c1ncn2C1CCC(CN2CCCCC23CNC3)O1)c1ccccc1
InChIInChI=1S/C24H29N7O2.C3H8O2/c32-23(17-6-2-1-3-7-17)29-21-20-22(27-15-26-21)31(16-28-20)19-9-8-18(33-19)12-30-11-5-4-10-24(30)13-25-14-24;1-3(2,4)5/h1-3,6-7,15-16,18-19,25H,4-5,8-14H2,(H,26,27,29,32);4-5H,1-2H3
InChIKeyGKKACYWIFJUUPL-UHFFFAOYSA-N
XLogP2.29
TPSA137.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-[5-(2,6-diazaspiro[3.4]octan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 156542768
N-[9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 145365076
9-[(2R,5S)-5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-amine
CID 155122262
N-[9-[(3aR,4R,6R,6aR)-6-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 130418827
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366
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-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
[5-[6-[(2-methyl-2-phenylpropyl)amino]purin-9-yl]oxolan-2-yl]methanol
CID 123399954

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol?
The IUPAC name of N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol (CID 145365193) is N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol.
What is the SMILES notation for N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol?
The canonical SMILES for N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol is CC(C)(O)O.O=C(Nc1ncnc2c1ncn2C1CCC(CN2CCCCC23CNC3)O1)c1ccccc1.
What is the InChIKey of N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol?
The InChIKey is GKKACYWIFJUUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2.C3H8O2/c32-23(17-6-2-1-3-7-17)29-21-20-22(27-15-26-21)31(16-28-20)19-9-8-18(33-19)12-30-11-5-4-10-24(30)13-25-14-24;1-3(2,4)5/h1-3,6-7,15-16,18-19,25H,4-5,8-14H2,(H,26,27,29,32);4-5H,1-2H3.
What are the key properties of N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol?
N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol has a molecular weight of 523.64 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[5-(2,5-diazaspiro[3.5]nonan-5-ylmethyl)oxolan-2-yl]purin-6-yl]benzamide;propane-2,2-diol is sourced from PubChem (CID 145365193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).