5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide

C24H24ClFN6O2 — CID 88536284

IUPAC5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(F)c(C(=O)N(C)C)c1
InChIInChI=1S/C24H24ClFN6O2/c1-12-17(25)9-15(13(2)31-23-20-22(28-10-27-20)29-11-30-23)21(34-5)19(12)14-6-7-18(26)16(8-14)24(33)32(3)4/h6-11,13H,1-5H3,(H2,27,28,29,30,31)
InChIKeyVXOUDXIFHAXYGF-UHFFFAOYSA-N
MW482.95 g/mol
LogP5.00
Rot. Bonds6

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

5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 88536284) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID88536284
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Name5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(F)c(C(=O)N(C)C)c1
InChIInChI=1S/C24H24ClFN6O2/c1-12-17(25)9-15(13(2)31-23-20-22(28-10-27-20)29-11-30-23)21(34-5)19(12)14-6-7-18(26)16(8-14)24(33)32(3)4/h6-11,13H,1-5H3,(H2,27,28,29,30,31)
InChIKeyVXOUDXIFHAXYGF-UHFFFAOYSA-N
XLogP5.00
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.95
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[5-chloro-2-methoxy-4-methyl-3-(4-methylsulfonylphenyl)phenyl]ethyl]-7H-purin-6-amine
CID 129395626
3'-[1-(4-Amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5'-chloro-3-fluoro-2'-methoxy-N,6'-dimethylbiphenyl-4-carboxamide trifluoroacetate
CID 71510230
3'-[1-(4-Amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5'-chloro-3-fluoro-2'-methoxy-N,N,6'-trimethylbiphenyl-4-carboxamide trifluoroacetate
CID 71510627
US11091495, Example 31
CID 155788180
2-methoxy-N-[6-[(3-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
CID 155538104
2-methoxy-N-[6-[(2-methylphenyl)methylamino]-7H-purin-2-yl]benzamide
CID 155545443
5-[3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 71510628
US10092570, Example 12
CID 71511039
US9745311, Example 53
CID 73057463
2-Chloro-4-(2-(3,5-dimethoxyphenethyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl)-N,N-dimethylbenzamide
CID 73057464
(3-methoxy-4-methylphenyl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
CID 47054547
N-{1-[5-chloro-3-(5-fluoropyridin-3-yl)-2-methoxy-4-methylphenyl]propyl}-9H-purin-6-amine
CID 57379113

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-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide (CID 88536284) is 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(F)c(C(=O)N(C)C)c1.
What is the InChIKey of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is VXOUDXIFHAXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-12-17(25)9-15(13(2)31-23-20-22(28-10-27-20)29-11-30-23)21(34-5)19(12)14-6-7-18(26)16(8-14)24(33)32(3)4/h6-11,13H,1-5H3,(H2,27,28,29,30,31).
What are the key properties of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide?
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 482.95 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 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-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 88536284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).