3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide

C14H13ClN6O — CID 169449355

IUPAC3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
SMILESCNc1nc(Cl)nc2c1ncn2Cc1cccc(C(N)=O)c1
InChIInChI=1S/C14H13ClN6O/c1-17-12-10-13(20-14(15)19-12)21(7-18-10)6-8-3-2-4-9(5-8)11(16)22/h2-5,7H,6H2,1H3,(H2,16,22)(H,17,19,20)
InChIKeyDMZNZMOMVYHSJJ-UHFFFAOYSA-N
MW316.75 g/mol
LogP1.67
Rot. Bonds4

About 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide

3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide (PubChem CID 169449355) has the molecular formula C14H13ClN6O and a molecular weight of 316.75 g/mol. Its IUPAC name is 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
PubChem CID169449355
Molecular FormulaC14H13ClN6O
Molecular Weight316.75 g/mol
Exact Mass316.08
IUPAC Name3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
SMILESCNc1nc(Cl)nc2c1ncn2Cc1cccc(C(N)=O)c1
InChIInChI=1S/C14H13ClN6O/c1-17-12-10-13(20-14(15)19-12)21(7-18-10)6-8-3-2-4-9(5-8)11(16)22/h2-5,7H,6H2,1H3,(H2,16,22)(H,17,19,20)
InChIKeyDMZNZMOMVYHSJJ-UHFFFAOYSA-N
XLogP1.67
TPSA98.72 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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide?
The IUPAC name of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide (CID 169449355) is 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide.
What is the SMILES notation for 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide?
The canonical SMILES for 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide is CNc1nc(Cl)nc2c1ncn2Cc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide?
The InChIKey is DMZNZMOMVYHSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O/c1-17-12-10-13(20-14(15)19-12)21(7-18-10)6-8-3-2-4-9(5-8)11(16)22/h2-5,7H,6H2,1H3,(H2,16,22)(H,17,19,20).
What are the key properties of 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide?
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide has a molecular weight of 316.75 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide is sourced from PubChem (CID 169449355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).