2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide

C15H13Cl2N5O — CID 177373817

IUPAC2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide
SMILESCC(Cl)C(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIInChI=1S/C15H13Cl2N5O/c1-9(16)15(23)21-11-4-2-10(3-5-11)6-22-8-20-12-13(17)18-7-19-14(12)22/h2-5,7-9H,6H2,1H3,(H,21,23)
InChIKeyOWRCHUPGWMCPME-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.09
Rot. Bonds4

About 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide

2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide (PubChem CID 177373817) has the molecular formula C15H13Cl2N5O and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide
PubChem CID177373817
Molecular FormulaC15H13Cl2N5O
Molecular Weight350.21 g/mol
Exact Mass349.05
IUPAC Name2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide
SMILESCC(Cl)C(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIInChI=1S/C15H13Cl2N5O/c1-9(16)15(23)21-11-4-2-10(3-5-11)6-22-8-20-12-13(17)18-7-19-14(12)22/h2-5,7-9H,6H2,1H3,(H,21,23)
InChIKeyOWRCHUPGWMCPME-UHFFFAOYSA-N
XLogP3.09
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
N-[4-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43346560
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
3-[(6-chloropurin-9-yl)methyl]benzonitrile
CID 14022462
methyl N-[4-(2-chloropropanoylamino)phenyl]carbamate
CID 43701229
methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
CID 46702969
2-chloro-N-(4-fluorophenyl)propanamide
CID 532266
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
CID 10934447
2-chloro-N-(4-pyrazol-1-ylphenyl)propanamide
CID 43697897
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
4-[[(2S)-2-chloropropanoyl]amino]benzamide
CID 2118148

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide?
The IUPAC name of 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide (CID 177373817) is 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide.
What is the SMILES notation for 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide?
The canonical SMILES for 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide is CC(Cl)C(=O)Nc1ccc(Cn2cnc3c(Cl)ncnc32)cc1.
What is the InChIKey of 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide?
The InChIKey is OWRCHUPGWMCPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O/c1-9(16)15(23)21-11-4-2-10(3-5-11)6-22-8-20-12-13(17)18-7-19-14(12)22/h2-5,7-9H,6H2,1H3,(H,21,23).
What are the key properties of 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide?
2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide has a molecular weight of 350.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 177373817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).