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

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Related Compounds

3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
CID 156026016
8-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl}-3-methyl-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
CID 3238162
8-[[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3245092
6-Butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
CID 71547115
7-[(4-chlorophenyl)methyl]-8-[2-(1H-indol-3-yl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 4874764
8-(4-chlorophenyl)-1,3,6-trimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 5302343
8-(3-chloro-2-methylphenyl)-1-methyl-3-(2-methylallyl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 666617
6-(3-Chloro-2-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 667153
8-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-3-methyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3243067
7-(2-chlorobenzyl)-8-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-6-hydroxy-3-methyl-3,7-dihydro-2H-purin-2-one
CID 4886052
8-((4-(3-chlorophenyl)piperazin-1-yl)methyl)-3-methyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
CID 5310123
7-(2-chlorobenzyl)-1,3-dimethyl-8-[(3-pyridinylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 4010639

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).