tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione

C42H39BrCl2N12O6 — CID 158055640

IUPACtert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione
SMILESCn1c(Br)nc2c1c(=O)n(Cc1cc(Cl)c3ccn(C(=O)OC(C)(C)C)c3c1)c(=O)n2C.Cn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc(Cl)c3cc[nH]c3c1)c(=O)n2C
InChIInChI=1S/C21H21BrClN5O4.C21H18ClN7O2/c1-21(2,3)32-20(31)27-7-6-12-13(23)8-11(9-14(12)27)10-28-17(29)15-16(26(5)19(28)30)24-18(22)25(15)4;1-27-17-18(26-20(27)25-13-3-6-23-7-4-13)28(2)21(31)29(19(17)30)11-12-9-15(22)14-5-8-24-16(14)10-12/h6-9H,10H2,1-5H3;3-10,24H,11H2,1-2H3,(H,23,25,26)
InChIKeyFKABCEVYNVSIBX-UHFFFAOYSA-N
MW958.66 g/mol
LogP6.39
Rot. Bonds6

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

tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione (PubChem CID 158055640) has the molecular formula C42H39BrCl2N12O6 and a molecular weight of 958.66 g/mol. Its IUPAC name is tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione.

Molecular Properties

Compound Nametert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione
PubChem CID158055640
Molecular FormulaC42H39BrCl2N12O6
Molecular Weight958.66 g/mol
Exact Mass956.17
IUPAC Nametert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione
SMILESCn1c(Br)nc2c1c(=O)n(Cc1cc(Cl)c3ccn(C(=O)OC(C)(C)C)c3c1)c(=O)n2C.Cn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc(Cl)c3cc[nH]c3c1)c(=O)n2C
InChIInChI=1S/C21H21BrClN5O4.C21H18ClN7O2/c1-21(2,3)32-20(31)27-7-6-12-13(23)8-11(9-14(12)27)10-28-17(29)15-16(26(5)19(28)30)24-18(22)25(15)4;1-27-17-18(26-20(27)25-13-3-6-23-7-4-13)28(2)21(31)29(19(17)30)11-12-9-15(22)14-5-8-24-16(14)10-12/h6-9H,10H2,1-5H3;3-10,24H,11H2,1-2H3,(H,23,25,26)
InChIKeyFKABCEVYNVSIBX-UHFFFAOYSA-N
XLogP6.39
TPSA195.58 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.66
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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

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Launch Full Analysis

Related Compounds

1-[(4-chloro-7-fluoro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione
CID 129249249
Tert-butyl 4-chloro-2-[[8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129251764
tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 71145031
tert-butyl (2S)-2-[[1-[3-[[6-chloro-3-[3-[(1S)-1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 71145032
tert-butyl 2-[[1-[3-[[6-chloro-3-[3-[1-(4-chlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 78033270
3-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]-N-methylpropanamide
CID 129249135
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-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione
CID 129249157
8-[[2-(aminomethyl)pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249225
8-[(1R)-1-amino-2-pyridin-4-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249236
8-(1-amino-2-pyridin-4-ylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249242
8-[amino(pyridin-4-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione?
The IUPAC name of tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione (CID 158055640) is tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione.
What is the SMILES notation for tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione?
The canonical SMILES for tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione is Cn1c(Br)nc2c1c(=O)n(Cc1cc(Cl)c3ccn(C(=O)OC(C)(C)C)c3c1)c(=O)n2C.Cn1c(Nc2ccncc2)nc2c1c(=O)n(Cc1cc(Cl)c3cc[nH]c3c1)c(=O)n2C.
What is the InChIKey of tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione?
The InChIKey is FKABCEVYNVSIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN5O4.C21H18ClN7O2/c1-21(2,3)32-20(31)27-7-6-12-13(23)8-11(9-14(12)27)10-28-17(29)15-16(26(5)19(28)30)24-18(22)25(15)4;1-27-17-18(26-20(27)25-13-3-6-23-7-4-13)28(2)21(31)29(19(17)30)11-12-9-15(22)14-5-8-24-16(14)10-12/h6-9H,10H2,1-5H3;3-10,24H,11H2,1-2H3,(H,23,25,26).
What are the key properties of tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione?
tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione has a molecular weight of 958.66 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloroindole-1-carboxylate;1-[(4-chloro-1H-indol-6-yl)methyl]-3,7-dimethyl-8-(pyridin-4-ylamino)purine-2,6-dione is sourced from PubChem (CID 158055640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).