N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide

C22H17ClFN7O — CID 129243958

IUPACN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C22H17ClFN7O/c23-15-5-13-7-17(8-26-22(32)12-1-3-16(24)4-2-12)30-18(13)14(6-15)9-31-11-29-19-20(25)27-10-28-21(19)31/h1-7,10-11,30H,8-9H2,(H,26,32)(H2,25,27,28)
InChIKeyFKIUOFUVELMNCK-UHFFFAOYSA-N
MW449.88 g/mol
LogP3.66
Rot. Bonds5

About N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide (PubChem CID 129243958) has the molecular formula C22H17ClFN7O and a molecular weight of 449.88 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
PubChem CID129243958
Molecular FormulaC22H17ClFN7O
Molecular Weight449.88 g/mol
Exact Mass449.12
IUPAC NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)c3ccc(F)cc3)[nH]c12
InChIInChI=1S/C22H17ClFN7O/c23-15-5-13-7-17(8-26-22(32)12-1-3-16(24)4-2-12)30-18(13)14(6-15)9-31-11-29-19-20(25)27-10-28-21(19)31/h1-7,10-11,30H,8-9H2,(H,26,32)(H2,25,27,28)
InChIKeyFKIUOFUVELMNCK-UHFFFAOYSA-N
XLogP3.66
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
CID 129244563
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
CID 129244569
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
CID 129244743
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-6-carboxamide
CID 129244550
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
CID 129244036
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
CID 129244077
9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
CID 129244367
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-5-cyclopropyl-3-methyl-1,2-oxazole-4-carboxamide
CID 129244270
(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 129244508
N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 129244364
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 129244323
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-2-yl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 129244338

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide (CID 129243958) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide is Nc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNC(=O)c3ccc(F)cc3)[nH]c12.
What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide?
The InChIKey is FKIUOFUVELMNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O/c23-15-5-13-7-17(8-26-22(32)12-1-3-16(24)4-2-12)30-18(13)14(6-15)9-31-11-29-19-20(25)27-10-28-21(19)31/h1-7,10-11,30H,8-9H2,(H,26,32)(H2,25,27,28).
What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide?
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide has a molecular weight of 449.88 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 129243958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).