8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate

C60H59BrCl3N17O10 — CID 157168598

IUPAC8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate
SMILESCn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C#N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(CN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H21ClN6O4.C21H21BrClN5O4.C17H17ClN6O2/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;1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4;1-22-13(7-19)21-15-14(22)16(25)24(17(26)23(15)2)8-9-6-10-11(18)4-3-5-12(10)20-9/h6-9H,11H2,1-5H3;6-9H,10H2,1-5H3;3-6,20H,7-8,19H2,1-2H3
InChIKeyANEVACPTYQKUSH-UHFFFAOYSA-N
MW1364.50 g/mol
LogP7.46
Rot. Bonds7

About 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate

8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate (PubChem CID 157168598) has the molecular formula C60H59BrCl3N17O10 and a molecular weight of 1364.50 g/mol. Its IUPAC name is 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

Compound Name8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate
PubChem CID157168598
Molecular FormulaC60H59BrCl3N17O10
Molecular Weight1364.50 g/mol
Exact Mass1361.29
IUPAC Name8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate
SMILESCn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C#N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(CN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C22H21ClN6O4.C21H21BrClN5O4.C17H17ClN6O2/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;1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4;1-22-13(7-19)21-15-14(22)16(25)24(17(26)23(15)2)8-9-6-10-11(18)4-3-5-12(10)20-9/h6-9H,11H2,1-5H3;6-9H,10H2,1-5H3;3-6,20H,7-8,19H2,1-2H3
InChIKeyANEVACPTYQKUSH-UHFFFAOYSA-N
XLogP7.46
TPSA313.52 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.50
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Analyze 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-chloro-benzyl)-8-[(R)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine
CID 66753209
1-[(4-phenyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-chloro-benzyl)-8-[(R)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine
CID 66753678
tert-butyl N-[1-[7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 69716571
Tert-butyl 2-[[8-(aminomethyl)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
CID 129249095
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-piperidin-3-ylpurine-2,6-dione
CID 129249142
Tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(5-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate
CID 129249152
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
Tert-butyl 2-[[8-bromo-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
CID 129249278
Tert-butyl 2-[[8-(benzhydrylideneamino)-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]-4-chloroindole-1-carboxylate
CID 129249284
Tert-butyl 4-chloro-2-[[8-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249319
8-(2-aminobenzimidazol-1-yl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249327
Tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249354

Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate?
The IUPAC name of 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate (CID 157168598) is 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate.
What is the SMILES notation for 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate?
The canonical SMILES for 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate is Cn1c(Br)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C#N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(CN)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate?
The InChIKey is ANEVACPTYQKUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4.C21H21BrClN5O4.C17H17ClN6O2/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;1-21(2,3)32-20(31)28-11(9-12-13(23)7-6-8-14(12)28)10-27-17(29)15-16(26(5)19(27)30)24-18(22)25(15)4;1-22-13(7-19)21-15-14(22)16(25)24(17(26)23(15)2)8-9-6-10-11(18)4-3-5-12(10)20-9/h6-9H,11H2,1-5H3;6-9H,10H2,1-5H3;3-6,20H,7-8,19H2,1-2H3.
What are the key properties of 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate?
8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 1364.50 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;tert-butyl 4-chloro-2-[(8-cyano-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 157168598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).