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

C9H11ClN6O — CID 104697583

IUPAC2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C9H11ClN6O/c1-4(8(17)11-2)14-7-5-6(13-3-12-5)15-9(10)16-7/h3-4H,1-2H3,(H,11,17)(H2,12,13,14,15,16)
InChIKeyVUMVXLKTJUBMMT-UHFFFAOYSA-N
MW254.68 g/mol
LogP0.55
Rot. Bonds3

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

2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide (PubChem CID 104697583) has the molecular formula C9H11ClN6O and a molecular weight of 254.68 g/mol. Its IUPAC name is 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
PubChem CID104697583
Molecular FormulaC9H11ClN6O
Molecular Weight254.68 g/mol
Exact Mass254.07
IUPAC Name2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)Nc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C9H11ClN6O/c1-4(8(17)11-2)14-7-5-6(13-3-12-5)15-9(10)16-7/h3-4H,1-2H3,(H,11,17)(H2,12,13,14,15,16)
InChIKeyVUMVXLKTJUBMMT-UHFFFAOYSA-N
XLogP0.55
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide?
The IUPAC name of 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide (CID 104697583) is 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide is CNC(=O)C(C)Nc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide?
The InChIKey is VUMVXLKTJUBMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6O/c1-4(8(17)11-2)14-7-5-6(13-3-12-5)15-9(10)16-7/h3-4H,1-2H3,(H,11,17)(H2,12,13,14,15,16).
What are the key properties of 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide?
2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide has a molecular weight of 254.68 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide is sourced from PubChem (CID 104697583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).