N-[3-(6-chloropurin-9-yl)butanoyl]benzamide

C16H14ClN5O2 — CID 135001309

IUPACN-[3-(6-chloropurin-9-yl)butanoyl]benzamide
SMILESCC(CC(=O)NC(=O)c1ccccc1)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C16H14ClN5O2/c1-10(22-9-20-13-14(17)18-8-19-15(13)22)7-12(23)21-16(24)11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,21,23,24)
InChIKeyRVTDSSBMSQRGOW-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.39
Rot. Bonds4

About N-[3-(6-chloropurin-9-yl)butanoyl]benzamide

N-[3-(6-chloropurin-9-yl)butanoyl]benzamide (PubChem CID 135001309) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is N-[3-(6-chloropurin-9-yl)butanoyl]benzamide.

Molecular Properties

Compound NameN-[3-(6-chloropurin-9-yl)butanoyl]benzamide
PubChem CID135001309
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC NameN-[3-(6-chloropurin-9-yl)butanoyl]benzamide
SMILESCC(CC(=O)NC(=O)c1ccccc1)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C16H14ClN5O2/c1-10(22-9-20-13-14(17)18-8-19-15(13)22)7-12(23)21-16(24)11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,21,23,24)
InChIKeyRVTDSSBMSQRGOW-UHFFFAOYSA-N
XLogP2.39
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-9-(1-phenylpropan-2-yl)purine
CID 21152107
methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
CID 46702969
2-[(6-chloropurin-9-yl)-phenylmethyl]prop-2-en-1-ol
CID 164617358
6-chloro-9-[(1R)-1-phenylprop-2-enyl]purine
CID 101478561
4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
N-(3,3-diphenylpropanoyl)benzamide
CID 101440172
3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
CID 66138071
1-(6-chloropurin-9-yl)ethanone
CID 14642058
[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904333
(2-benzamido-2-oxoethyl) 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904379
(2R)-2-[1-(6-chloropurin-9-yl)ethoxy]-4-fluorobutane-1,3-diol
CID 89211723
N-[2-[4-(1-aminoethyl)piperidin-1-yl]acetyl]benzamide
CID 63596753

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloropurin-9-yl)butanoyl]benzamide?
The IUPAC name of N-[3-(6-chloropurin-9-yl)butanoyl]benzamide (CID 135001309) is N-[3-(6-chloropurin-9-yl)butanoyl]benzamide.
What is the SMILES notation for N-[3-(6-chloropurin-9-yl)butanoyl]benzamide?
The canonical SMILES for N-[3-(6-chloropurin-9-yl)butanoyl]benzamide is CC(CC(=O)NC(=O)c1ccccc1)n1cnc2c(Cl)ncnc21.
What is the InChIKey of N-[3-(6-chloropurin-9-yl)butanoyl]benzamide?
The InChIKey is RVTDSSBMSQRGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-10(22-9-20-13-14(17)18-8-19-15(13)22)7-12(23)21-16(24)11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,21,23,24).
What are the key properties of N-[3-(6-chloropurin-9-yl)butanoyl]benzamide?
N-[3-(6-chloropurin-9-yl)butanoyl]benzamide has a molecular weight of 343.77 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloropurin-9-yl)butanoyl]benzamide is sourced from PubChem (CID 135001309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).