2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide

C23H22Cl2N6O2 — CID 88540507

IUPAC2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(C)c(Cl)cc(CCNc3ncnc4nc[nH]c34)c2OC)cc1Cl
InChIInChI=1S/C23H22Cl2N6O2/c1-12-16(24)9-14(6-7-27-21-19-22(29-10-28-19)31-11-30-21)20(33-3)18(12)13-4-5-15(17(25)8-13)23(32)26-2/h4-5,8-11H,6-7H2,1-3H3,(H,26,32)(H2,27,28,29,30,31)
InChIKeyLJFWZOORKKFXEC-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.66
Rot. Bonds7

About 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide

2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide (PubChem CID 88540507) has the molecular formula C23H22Cl2N6O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide
PubChem CID88540507
Molecular FormulaC23H22Cl2N6O2
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Name2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2c(C)c(Cl)cc(CCNc3ncnc4nc[nH]c34)c2OC)cc1Cl
InChIInChI=1S/C23H22Cl2N6O2/c1-12-16(24)9-14(6-7-27-21-19-22(29-10-28-19)31-11-30-21)20(33-3)18(12)13-4-5-15(17(25)8-13)23(32)26-2/h4-5,8-11H,6-7H2,1-3H3,(H,26,32)(H2,27,28,29,30,31)
InChIKeyLJFWZOORKKFXEC-UHFFFAOYSA-N
XLogP4.66
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide (CID 88540507) is 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2c(C)c(Cl)cc(CCNc3ncnc4nc[nH]c34)c2OC)cc1Cl.
What is the InChIKey of 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide?
The InChIKey is LJFWZOORKKFXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2/c1-12-16(24)9-14(6-7-27-21-19-22(29-10-28-19)31-11-30-21)20(33-3)18(12)13-4-5-15(17(25)8-13)23(32)26-2/h4-5,8-11H,6-7H2,1-3H3,(H,26,32)(H2,27,28,29,30,31).
What are the key properties of 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide?
2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide has a molecular weight of 485.38 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 88540507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).