N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide

C19H23N5O — CID 174164210

IUPACN-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide
SMILESCCCC(C)(CC)n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C19H23N5O/c1-4-11-19(3,5-2)24-13-22-15-16(20-12-21-17(15)24)23-18(25)14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H,20,21,23,25)
InChIKeyYISLHKJKLOSVNF-UHFFFAOYSA-N
MW337.43 g/mol
LogP4.00
Rot. Bonds6

About N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide

N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide (PubChem CID 174164210) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide
PubChem CID174164210
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC NameN-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide
SMILESCCCC(C)(CC)n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C19H23N5O/c1-4-11-19(3,5-2)24-13-22-15-16(20-12-21-17(15)24)23-18(25)14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H,20,21,23,25)
InChIKeyYISLHKJKLOSVNF-UHFFFAOYSA-N
XLogP4.00
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide
CID 10524145
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
(9-tritylpurin-6-yl)carbamic acid
CID 118131405
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
4-ethyl-N-(9-methylpurin-6-yl)benzamide
CID 163496172
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390

Frequently Asked Questions

What is the IUPAC name of N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide?
The IUPAC name of N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide (CID 174164210) is N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide.
What is the SMILES notation for N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide?
The canonical SMILES for N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide is CCCC(C)(CC)n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide?
The InChIKey is YISLHKJKLOSVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-4-11-19(3,5-2)24-13-22-15-16(20-12-21-17(15)24)23-18(25)14-9-7-6-8-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H,20,21,23,25).
What are the key properties of N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide?
N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide has a molecular weight of 337.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide is sourced from PubChem (CID 174164210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).