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

C19H20ClN7O — CID 129244077

IUPACN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
SMILESCCCC(=O)NCc1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
InChIInChI=1S/C19H20ClN7O/c1-2-3-15(28)22-7-14-6-11-4-13(20)5-12(16(11)26-14)8-27-10-25-17-18(21)23-9-24-19(17)27/h4-6,9-10,26H,2-3,7-8H2,1H3,(H,22,28)(H2,21,23,24)
InChIKeyOHAOUSRTNSNQOR-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.01
Rot. Bonds6

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

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide (PubChem CID 129244077) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide.

Molecular Properties

Compound NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
PubChem CID129244077
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
SMILESCCCC(=O)NCc1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
InChIInChI=1S/C19H20ClN7O/c1-2-3-15(28)22-7-14-6-11-4-13(20)5-12(16(11)26-14)8-27-10-25-17-18(21)23-9-24-19(17)27/h4-6,9-10,26H,2-3,7-8H2,1H3,(H,22,28)(H2,21,23,24)
InChIKeyOHAOUSRTNSNQOR-UHFFFAOYSA-N
XLogP3.01
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-fluorobenzamide
CID 129243958
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-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
CID 129244569
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
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
CID 129244036
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
CID 129244342
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
CID 129244743
(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-chloro-1H-indol-2-yl]methyl]-1H-indazole-6-carboxamide
CID 129244550
9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
CID 129244367
9-[[2-(aminomethyl)-5-ethenyl-1H-indol-7-yl]methyl]purin-6-amine
CID 129244314

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide?
The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide (CID 129244077) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide.
What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide?
The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide is CCCC(=O)NCc1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1.
What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide?
The InChIKey is OHAOUSRTNSNQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O/c1-2-3-15(28)22-7-14-6-11-4-13(20)5-12(16(11)26-14)8-27-10-25-17-18(21)23-9-24-19(17)27/h4-6,9-10,26H,2-3,7-8H2,1H3,(H,22,28)(H2,21,23,24).
What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide?
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide has a molecular weight of 397.87 g/mol, XLogP of 3.01, 6 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]butanamide is sourced from PubChem (CID 129244077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).