5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide

C22H20ClFN6O2 — CID 57380535

IUPAC5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C22H20ClFN6O2/c1-10-15(23)7-13(11(2)30-22-18-21(27-8-26-18)28-9-29-22)19(32-3)17(10)12-4-5-16(24)14(6-12)20(25)31/h4-9,11H,1-3H3,(H2,25,31)(H2,26,27,28,29,30)
InChIKeySJMXRCKZFDKQAI-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.40
Rot. Bonds6

About 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide

5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide (PubChem CID 57380535) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
PubChem CID57380535
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C22H20ClFN6O2/c1-10-15(23)7-13(11(2)30-22-18-21(27-8-26-18)28-9-29-22)19(32-3)17(10)12-4-5-16(24)14(6-12)20(25)31/h4-9,11H,1-3H3,(H2,25,31)(H2,26,27,28,29,30)
InChIKeySJMXRCKZFDKQAI-UHFFFAOYSA-N
XLogP4.40
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide?
The IUPAC name of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide (CID 57380535) is 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide?
The canonical SMILES for 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide?
The InChIKey is SJMXRCKZFDKQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-10-15(23)7-13(11(2)30-22-18-21(27-8-26-18)28-9-29-22)19(32-3)17(10)12-4-5-16(24)14(6-12)20(25)31/h4-9,11H,1-3H3,(H2,25,31)(H2,26,27,28,29,30).
What are the key properties of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide?
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide has a molecular weight of 454.89 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 57380535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).