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

C23H17ClN8O — CID 129244569

IUPACN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NCc2cc3cc(Cl)cc(Cn4cnc5c(N)ncnc54)c3[nH]2)cc1
InChIInChI=1S/C23H17ClN8O/c24-17-5-15-7-18(9-27-23(33)14-3-1-13(8-25)2-4-14)31-19(15)16(6-17)10-32-12-30-20-21(26)28-11-29-22(20)32/h1-7,11-12,31H,9-10H2,(H,27,33)(H2,26,28,29)
InChIKeyYPXZQEDVDNPPRR-UHFFFAOYSA-N
MW456.90 g/mol
LogP3.39
Rot. Bonds5

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

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide (PubChem CID 129244569) has the molecular formula C23H17ClN8O and a molecular weight of 456.90 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
PubChem CID129244569
Molecular FormulaC23H17ClN8O
Molecular Weight456.90 g/mol
Exact Mass456.12
IUPAC NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NCc2cc3cc(Cl)cc(Cn4cnc5c(N)ncnc54)c3[nH]2)cc1
InChIInChI=1S/C23H17ClN8O/c24-17-5-15-7-18(9-27-23(33)14-3-1-13(8-25)2-4-14)31-19(15)16(6-17)10-32-12-30-20-21(26)28-11-29-22(20)32/h1-7,11-12,31H,9-10H2,(H,27,33)(H2,26,28,29)
InChIKeyYPXZQEDVDNPPRR-UHFFFAOYSA-N
XLogP3.39
TPSA138.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
CID 129243958
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]-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
(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 129244508
tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate
CID 140791648
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4,4-difluorocyclohexen-1-yl)-1H-indol-2-yl]methyl]-4-cyano-2-methylbenzamide
CID 129244629
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
CID 129244342
9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
CID 129244367
4-[2-(aminomethyl)-7-[(6-aminopurin-9-yl)methyl]-1H-indol-4-yl]benzonitrile
CID 129244366

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide?
The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide (CID 129244569) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)NCc2cc3cc(Cl)cc(Cn4cnc5c(N)ncnc54)c3[nH]2)cc1.
What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide?
The InChIKey is YPXZQEDVDNPPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN8O/c24-17-5-15-7-18(9-27-23(33)14-3-1-13(8-25)2-4-14)31-19(15)16(6-17)10-32-12-30-20-21(26)28-11-29-22(20)32/h1-7,11-12,31H,9-10H2,(H,27,33)(H2,26,28,29).
What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide?
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide has a molecular weight of 456.90 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-cyanobenzamide is sourced from PubChem (CID 129244569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).