3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide

C9H11ClN6O — CID 104697631

IUPAC3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
SMILESCNC(=O)CCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C9H11ClN6O/c1-11-5(17)2-3-12-7-6-8(14-4-13-6)16-9(10)15-7/h4H,2-3H2,1H3,(H,11,17)(H2,12,13,14,15,16)
InChIKeyPZLRWEPKGRJAHU-UHFFFAOYSA-N
MW254.68 g/mol
LogP0.55
Rot. Bonds4

About 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide

3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide (PubChem CID 104697631) has the molecular formula C9H11ClN6O and a molecular weight of 254.68 g/mol. Its IUPAC name is 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
PubChem CID104697631
Molecular FormulaC9H11ClN6O
Molecular Weight254.68 g/mol
Exact Mass254.07
IUPAC Name3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
SMILESCNC(=O)CCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C9H11ClN6O/c1-11-5(17)2-3-12-7-6-8(14-4-13-6)16-9(10)15-7/h4H,2-3H2,1H3,(H,11,17)(H2,12,13,14,15,16)
InChIKeyPZLRWEPKGRJAHU-UHFFFAOYSA-N
XLogP0.55
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-7H-purin-6-yl)amino]-N-propylpropanamide
CID 113442663
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697583
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
3-[(2-chloro-7H-purin-6-yl)amino]-2,2-dimethylpropanamide
CID 106279554
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
2-chloro-N-(2-ethoxyethyl)-7H-purin-6-amine
CID 104697509
5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
CID 114152174
3-[(2-amino-7H-purin-6-yl)amino]-N-tert-butylpropanamide
CID 104623604
4-[(2-chloro-7H-purin-6-yl)amino]-1-methoxybutan-2-ol
CID 106248433
N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine
CID 113481188
3-[(2-chloro-7H-purin-6-yl)amino]-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
CID 98216033

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide?
The IUPAC name of 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide (CID 104697631) is 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide.
What is the SMILES notation for 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide?
The canonical SMILES for 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide is CNC(=O)CCNc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide?
The InChIKey is PZLRWEPKGRJAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6O/c1-11-5(17)2-3-12-7-6-8(14-4-13-6)16-9(10)15-7/h4H,2-3H2,1H3,(H,11,17)(H2,12,13,14,15,16).
What are the key properties of 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide?
3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide has a molecular weight of 254.68 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide is sourced from PubChem (CID 104697631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).