N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide

C21H26N6O — CID 68527878

IUPACN-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide
SMILESCCC(C)CNc1ncnc2c1ncn2-c1cc(C(=O)NC2CC2)ccc1C
InChIInChI=1S/C21H26N6O/c1-4-13(2)10-22-19-18-20(24-11-23-19)27(12-25-18)17-9-15(6-5-14(17)3)21(28)26-16-7-8-16/h5-6,9,11-13,16H,4,7-8,10H2,1-3H3,(H,26,28)(H,22,23,24)
InChIKeyXCKHPLQYSRTLFB-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.47
Rot. Bonds7

About N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide

N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide (PubChem CID 68527878) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide
PubChem CID68527878
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC NameN-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide
SMILESCCC(C)CNc1ncnc2c1ncn2-c1cc(C(=O)NC2CC2)ccc1C
InChIInChI=1S/C21H26N6O/c1-4-13(2)10-22-19-18-20(24-11-23-19)27(12-25-18)17-9-15(6-5-14(17)3)21(28)26-16-7-8-16/h5-6,9,11-13,16H,4,7-8,10H2,1-3H3,(H,26,28)(H,22,23,24)
InChIKeyXCKHPLQYSRTLFB-UHFFFAOYSA-N
XLogP3.47
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(2-bicyclo[2.1.1]hexanylamino)purin-9-yl]-N-cyclopropyl-4-methylbenzamide
CID 70984061
N-cyclopropyl-3-[6-(4-ethylpiperazin-1-yl)purin-9-yl]-4-methylbenzamide
CID 11531550
N-cyclopropyl-4-methyl-3-(6-pyrimidin-5-ylpurin-9-yl)benzamide
CID 11610403
N-cyclopropyl-3-[6-[3-(hydroxymethyl)phenyl]purin-9-yl]-4-methylbenzamide
CID 11502193
3-[9-[3-(butan-2-ylcarbamoyl)phenyl]purin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 143074273
3-[6-(cyclobutylamino)-3,6-dihydropurin-9-yl]-N-cyclopropyl-4-methylbenzamide
CID 143074294
N-cyclopropyl-4-methyl-3-[2-oxo-3-(1-phenylpropylamino)pyrazin-1-yl]benzamide
CID 77178772
3-[5-amino-4-[3-(ethylcarbamoyl)benzoyl]imidazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 24860659
N-cyclopropyl-3-[3-[[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689057
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
N-cyclopropyl-4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide
CID 117082914
3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 66689428

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide (CID 68527878) is N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide is CCC(C)CNc1ncnc2c1ncn2-c1cc(C(=O)NC2CC2)ccc1C.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide?
The InChIKey is XCKHPLQYSRTLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-4-13(2)10-22-19-18-20(24-11-23-19)27(12-25-18)17-9-15(6-5-14(17)3)21(28)26-16-7-8-16/h5-6,9,11-13,16H,4,7-8,10H2,1-3H3,(H,26,28)(H,22,23,24).
What are the key properties of N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide?
N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide has a molecular weight of 378.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[6-(2-methylbutylamino)purin-9-yl]benzamide is sourced from PubChem (CID 68527878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).