tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate

C19H20N6O2 — CID 129244616

IUPACtert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cccc(Cn3cnc4c(N)ncnc43)c21
InChIInChI=1S/C19H20N6O2/c1-19(2,3)27-18(26)25-8-7-12-5-4-6-13(15(12)25)9-24-11-23-14-16(20)21-10-22-17(14)24/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22)
InChIKeyCCGGBGNTLDWNMF-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate

tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate (PubChem CID 129244616) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate
PubChem CID129244616
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Nametert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cccc(Cn3cnc4c(N)ncnc43)c21
InChIInChI=1S/C19H20N6O2/c1-19(2,3)27-18(26)25-8-7-12-5-4-6-13(15(12)25)9-24-11-23-14-16(20)21-10-22-17(14)24/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22)
InChIKeyCCGGBGNTLDWNMF-UHFFFAOYSA-N
XLogP3.19
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate
CID 140791648
ethane;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]boronic acid
CID 91274571
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
6-[(6-aminopurin-9-yl)methyl]pyridine-2-carbohydrazide
CID 106909508
4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730598
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
(2-methylpropan-2-yl)oxycarbonyl 2-amino-4-(6-aminopurin-9-yl)-2-methylbutanoate
CID 57241811
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
9-[(8-methyl-2-phenylquinolin-3-yl)methyl]purin-6-amine
CID 67200292
ethyl 7-(bromomethyl)indole-1-carboxylate
CID 24767018
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate (CID 129244616) is tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cccc(Cn3cnc4c(N)ncnc43)c21.
What is the InChIKey of tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate?
The InChIKey is CCGGBGNTLDWNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-19(2,3)27-18(26)25-8-7-12-5-4-6-13(15(12)25)9-24-11-23-14-16(20)21-10-22-17(14)24/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22).
What are the key properties of tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate?
tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 129244616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).