5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide

C21H18ClFN6O — CID 57380079

IUPAC5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C(N)=O
InChIInChI=1S/C21H18ClFN6O/c1-10-15(22)7-14(11(2)29-21-18-20(26-8-25-18)27-9-28-21)17(16(10)19(24)30)12-4-3-5-13(23)6-12/h3-9,11H,1-2H3,(H2,24,30)(H2,25,26,27,28,29)
InChIKeyQYVRLNBNQYDBCQ-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.39
Rot. Bonds5

About 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide

5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide (PubChem CID 57380079) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide
PubChem CID57380079
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide
SMILESCc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C(N)=O
InChIInChI=1S/C21H18ClFN6O/c1-10-15(22)7-14(11(2)29-21-18-20(26-8-25-18)27-9-28-21)17(16(10)19(24)30)12-4-3-5-13(23)6-12/h3-9,11H,1-2H3,(H2,24,30)(H2,25,26,27,28,29)
InChIKeyQYVRLNBNQYDBCQ-UHFFFAOYSA-N
XLogP4.39
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Duvelisib
CID 50905713
Ipi-145;ink1197
CID 58008990
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
5-chloro-3-(2,6-difluorophenyl)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 57488712
4-Chloro-3'-fluoro-3-methyl-6-[1-(9H-purin-6-ylamino)ethyl]biphenyl-2-carbonitrile
CID 86666761
Duvelisib Hydrate
CID 137528190
(S)-3-(1-(9H-purin-6-ylamino)ethyl)-8-methyl-2-phenylisoquinolin-1(2H)-one
CID 50905925
2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 50905929
8-chloro-2-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 50905930
2-(4-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 50906130
(S)-3-(1-(9H-purin-6-ylamino)ethyl)-2-cyclopropyl-8-methylisoquinolin-1(2H)-one
CID 50906131
2-cyclobutyl-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 50906132

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide?
The IUPAC name of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide (CID 57380079) is 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide?
The canonical SMILES for 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide is Cc1c(Cl)cc(C(C)Nc2ncnc3nc[nH]c23)c(-c2cccc(F)c2)c1C(N)=O.
What is the InChIKey of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide?
The InChIKey is QYVRLNBNQYDBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-10-15(22)7-14(11(2)29-21-18-20(26-8-25-18)27-9-28-21)17(16(10)19(24)30)12-4-3-5-13(23)6-12/h3-9,11H,1-2H3,(H2,24,30)(H2,25,26,27,28,29).
What are the key properties of 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide?
5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide has a molecular weight of 424.87 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluorophenyl)-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]benzamide is sourced from PubChem (CID 57380079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).