tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate

C21H24ClN7O2 — CID 140791648

IUPACtert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
InChIInChI=1S/C21H24ClN7O2/c1-21(2,3)31-16(30)8-24-7-15-6-12-4-14(22)5-13(17(12)28-15)9-29-11-27-18-19(23)25-10-26-20(18)29/h4-6,10-11,24,28H,7-9H2,1-3H3,(H2,23,25,26)
InChIKeyVMGGNCBGUWMLTM-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate

tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate (PubChem CID 140791648) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate
PubChem CID140791648
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Nametert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
InChIInChI=1S/C21H24ClN7O2/c1-21(2,3)31-16(30)8-24-7-15-6-12-4-14(22)5-13(17(12)28-15)9-29-11-27-18-19(23)25-10-26-20(18)29/h4-6,10-11,24,28H,7-9H2,1-3H3,(H2,23,25,26)
InChIKeyVMGGNCBGUWMLTM-UHFFFAOYSA-N
XLogP3.02
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
CID 129244077
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
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
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]-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
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
CID 129244036
9-[[2-(aminomethyl)-5-ethenyl-1H-indol-7-yl]methyl]purin-6-amine
CID 129244314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate (CID 140791648) is tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate is CC(C)(C)OC(=O)CNCc1cc2cc(Cl)cc(Cn3cnc4c(N)ncnc43)c2[nH]1.
What is the InChIKey of tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate?
The InChIKey is VMGGNCBGUWMLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-21(2,3)31-16(30)8-24-7-15-6-12-4-14(22)5-13(17(12)28-15)9-29-11-27-18-19(23)25-10-26-20(18)29/h4-6,10-11,24,28H,7-9H2,1-3H3,(H2,23,25,26).
What are the key properties of tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate?
tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate has a molecular weight of 441.92 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate is sourced from PubChem (CID 140791648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).