(2S)-2-chloro-N-(7H-purin-6-yl)propanamide

C8H8ClN5O — CID 41214843

IUPAC(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
SMILESC[C@H](Cl)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C8H8ClN5O/c1-4(9)8(15)14-7-5-6(11-2-10-5)12-3-13-7/h2-4H,1H3,(H2,10,11,12,13,14,15)/t4-/m0/s1
InChIKeyHPDLPBABDWHGOE-BYPYZUCNSA-N
MW225.64 g/mol
LogP0.92
Rot. Bonds2

About (2S)-2-chloro-N-(7H-purin-6-yl)propanamide

(2S)-2-chloro-N-(7H-purin-6-yl)propanamide (PubChem CID 41214843) has the molecular formula C8H8ClN5O and a molecular weight of 225.64 g/mol. Its IUPAC name is (2S)-2-chloro-N-(7H-purin-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
PubChem CID41214843
Molecular FormulaC8H8ClN5O
Molecular Weight225.64 g/mol
Exact Mass225.04
IUPAC Name(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
SMILESC[C@H](Cl)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C8H8ClN5O/c1-4(9)8(15)14-7-5-6(11-2-10-5)12-3-13-7/h2-4H,1H3,(H2,10,11,12,13,14,15)/t4-/m0/s1
InChIKeyHPDLPBABDWHGOE-BYPYZUCNSA-N
XLogP0.92
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid
CID 131853482
2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
4-methyl-2-(2-methylbutan-2-yl)-N-(7H-purin-6-yl)hexanamide
CID 70962567
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
3-methyl-2-(7H-purin-6-ylamino)butanoic acid
CID 4136995
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
CID 154759303
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 41088748
2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64837350
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
1-(3-chloropropyl)-3-(7H-purin-6-yl)urea
CID 71487244
N-(7H-purin-6-yl)hydroxylamine
CID 21876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-(7H-purin-6-yl)propanamide?
The IUPAC name of (2S)-2-chloro-N-(7H-purin-6-yl)propanamide (CID 41214843) is (2S)-2-chloro-N-(7H-purin-6-yl)propanamide.
What is the SMILES notation for (2S)-2-chloro-N-(7H-purin-6-yl)propanamide?
The canonical SMILES for (2S)-2-chloro-N-(7H-purin-6-yl)propanamide is C[C@H](Cl)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of (2S)-2-chloro-N-(7H-purin-6-yl)propanamide?
The InChIKey is HPDLPBABDWHGOE-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8ClN5O/c1-4(9)8(15)14-7-5-6(11-2-10-5)12-3-13-7/h2-4H,1H3,(H2,10,11,12,13,14,15)/t4-/m0/s1.
What are the key properties of (2S)-2-chloro-N-(7H-purin-6-yl)propanamide?
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide has a molecular weight of 225.64 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-(7H-purin-6-yl)propanamide is sourced from PubChem (CID 41214843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).