N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide

C15H14ClN5O — CID 57381763

IUPACN-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cccc(-n2cnc3c(Cl)nc(C)nc32)c1
InChIInChI=1S/C15H14ClN5O/c1-9-18-14(16)13-15(19-9)21(8-17-13)12-6-4-5-11(7-12)20(3)10(2)22/h4-8H,1-3H3
InChIKeyKRXVWDNKNZVOHY-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.76
Rot. Bonds2

About N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide

N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide (PubChem CID 57381763) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide
PubChem CID57381763
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC NameN-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cccc(-n2cnc3c(Cl)nc(C)nc32)c1
InChIInChI=1S/C15H14ClN5O/c1-9-18-14(16)13-15(19-9)21(8-17-13)12-6-4-5-11(7-12)20(3)10(2)22/h4-8H,1-3H3
InChIKeyKRXVWDNKNZVOHY-UHFFFAOYSA-N
XLogP2.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide?
The IUPAC name of N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide (CID 57381763) is N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide.
What is the SMILES notation for N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide?
The canonical SMILES for N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide is CC(=O)N(C)c1cccc(-n2cnc3c(Cl)nc(C)nc32)c1.
What is the InChIKey of N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide?
The InChIKey is KRXVWDNKNZVOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O/c1-9-18-14(16)13-15(19-9)21(8-17-13)12-6-4-5-11(7-12)20(3)10(2)22/h4-8H,1-3H3.
What are the key properties of N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide?
N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide has a molecular weight of 315.76 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-2-methylpurin-9-yl)phenyl]-N-methylacetamide is sourced from PubChem (CID 57381763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).