tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate

C22H25ClN6O4 — CID 129249095

IUPACtert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
SMILESCn1c(CN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C22H25ClN6O4/c1-22(2,3)33-21(32)29-12(9-13-14(23)7-6-8-15(13)29)11-28-19(30)17-18(27(5)20(28)31)25-16(10-24)26(17)4/h6-9H,10-11,24H2,1-5H3
InChIKeyPNRDMQJMYKKMNN-UHFFFAOYSA-N
MW472.93 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate

tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate (PubChem CID 129249095) has the molecular formula C22H25ClN6O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
PubChem CID129249095
Molecular FormulaC22H25ClN6O4
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Nametert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
SMILESCn1c(CN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C22H25ClN6O4/c1-22(2,3)33-21(32)29-12(9-13-14(23)7-6-8-15(13)29)11-28-19(30)17-18(27(5)20(28)31)25-16(10-24)26(17)4/h6-9H,10-11,24H2,1-5H3
InChIKeyPNRDMQJMYKKMNN-UHFFFAOYSA-N
XLogP2.33
TPSA119.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate (CID 129249095) is tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate is Cn1c(CN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?
The InChIKey is PNRDMQJMYKKMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O4/c1-22(2,3)33-21(32)29-12(9-13-14(23)7-6-8-15(13)29)11-28-19(30)17-18(27(5)20(28)31)25-16(10-24)26(17)4/h6-9H,10-11,24H2,1-5H3.
What are the key properties of tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate?
tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate has a molecular weight of 472.93 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate is sourced from PubChem (CID 129249095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).