2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide

C14H13ClN6O — CID 169449346

IUPAC2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide
SMILESCNc1nc(Cl)nc2c1ncn2CC(=O)Nc1ccccc1
InChIInChI=1S/C14H13ClN6O/c1-16-12-11-13(20-14(15)19-12)21(8-17-11)7-10(22)18-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,18,22)(H,16,19,20)
InChIKeyGCGVASUGIMXBIJ-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide

2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide (PubChem CID 169449346) has the molecular formula C14H13ClN6O and a molecular weight of 316.75 g/mol. Its IUPAC name is 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide
PubChem CID169449346
Molecular FormulaC14H13ClN6O
Molecular Weight316.75 g/mol
Exact Mass316.08
IUPAC Name2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide
SMILESCNc1nc(Cl)nc2c1ncn2CC(=O)Nc1ccccc1
InChIInChI=1S/C14H13ClN6O/c1-16-12-11-13(20-14(15)19-12)21(8-17-11)7-10(22)18-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,18,22)(H,16,19,20)
InChIKeyGCGVASUGIMXBIJ-UHFFFAOYSA-N
XLogP2.16
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide (CID 169449346) is 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide is CNc1nc(Cl)nc2c1ncn2CC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide?
The InChIKey is GCGVASUGIMXBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O/c1-16-12-11-13(20-14(15)19-12)21(8-17-11)7-10(22)18-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,18,22)(H,16,19,20).
What are the key properties of 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide?
2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide has a molecular weight of 316.75 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(methylamino)purin-9-yl]-N-phenylacetamide is sourced from PubChem (CID 169449346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).