N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide

C11H14ClN5O — CID 10934447

IUPACN-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ncnc2c1ncn2CCCl
InChIInChI=1S/C11H14ClN5O/c1-7(2)11(18)16-9-8-10(14-5-13-9)17(4-3-12)6-15-8/h5-7H,3-4H2,1-2H3,(H,13,14,16,18)
InChIKeyYEPMOPGUZANUNO-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.66
Rot. Bonds4

About N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide

N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide (PubChem CID 10934447) has the molecular formula C11H14ClN5O and a molecular weight of 267.72 g/mol. Its IUPAC name is N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
PubChem CID10934447
Molecular FormulaC11H14ClN5O
Molecular Weight267.72 g/mol
Exact Mass267.09
IUPAC NameN-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ncnc2c1ncn2CCCl
InChIInChI=1S/C11H14ClN5O/c1-7(2)11(18)16-9-8-10(14-5-13-9)17(4-3-12)6-15-8/h5-7H,3-4H2,1-2H3,(H,13,14,16,18)
InChIKeyYEPMOPGUZANUNO-UHFFFAOYSA-N
XLogP1.66
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.66
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

N-[4-[[9-(2-methoxyethyl)purin-6-yl]amino]phenyl]acetamide
CID 155799343
N-[9-tert-butyl-8-(4,4-dimethylpentylamino)purin-6-yl]-2-methylpropanamide
CID 159801167
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
CID 7308373
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide
CID 10524145
6-butoxy-9-(2-chloroethyl)purine
CID 3658131
9-(4-chlorobutyl)-N-(furan-2-ylmethyl)purin-6-amine
CID 53237481
9-ethyl-N-methylpurin-6-amine
CID 23389288
2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide
CID 177373817
2-[6-(2-methylpropoxycarbonylamino)purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
CID 25157574
chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury
CID 140656280
9-(2-chloroethyl)-1H-purin-6-one
CID 135408661

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide?
The IUPAC name of N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide (CID 10934447) is N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ncnc2c1ncn2CCCl.
What is the InChIKey of N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide?
The InChIKey is YEPMOPGUZANUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O/c1-7(2)11(18)16-9-8-10(14-5-13-9)17(4-3-12)6-15-8/h5-7H,3-4H2,1-2H3,(H,13,14,16,18).
What are the key properties of N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide?
N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide has a molecular weight of 267.72 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide is sourced from PubChem (CID 10934447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).