tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid

C56H58Cl2N14O10 — CID 159793460

IUPACtert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid
SMILESCOC(=O)CCc1nc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)ccc1C.Cc1ccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)nc1CCC(=O)O
InChIInChI=1S/C31H34ClN7O6.C25H24ClN7O4/c1-17-11-13-23(33-21(17)12-14-24(40)44-7)34-28-35-26-25(36(28)5)27(41)38(29(42)37(26)6)16-18-15-19-20(32)9-8-10-22(19)39(18)30(43)45-31(2,3)4;1-13-7-9-19(28-17(13)8-10-20(34)35)29-24-30-22-21(31(24)2)23(36)33(25(37)32(22)3)12-14-11-15-16(26)5-4-6-18(15)27-14/h8-11,13,15H,12,14,16H2,1-7H3,(H,33,34,35);4-7,9,11,27H,8,10,12H2,1-3H3,(H,34,35)(H,28,29,30)
InChIKeyNIWCWRHUWVNPBB-UHFFFAOYSA-N
MW1158.07 g/mol
LogP7.51
Rot. Bonds14

About tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid

tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid (PubChem CID 159793460) has the molecular formula C56H58Cl2N14O10 and a molecular weight of 1158.07 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid
PubChem CID159793460
Molecular FormulaC56H58Cl2N14O10
Molecular Weight1158.07 g/mol
Exact Mass1156.38
IUPAC Nametert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid
SMILESCOC(=O)CCc1nc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)ccc1C.Cc1ccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)nc1CCC(=O)O
InChIInChI=1S/C31H34ClN7O6.C25H24ClN7O4/c1-17-11-13-23(33-21(17)12-14-24(40)44-7)34-28-35-26-25(36(28)5)27(41)38(29(42)37(26)6)16-18-15-19-20(32)9-8-10-22(19)39(18)30(43)45-31(2,3)4;1-13-7-9-19(28-17(13)8-10-20(34)35)29-24-30-22-21(31(24)2)23(36)33(25(37)32(22)3)12-14-11-15-16(26)5-4-6-18(15)27-14/h8-11,13,15H,12,14,16H2,1-7H3,(H,33,34,35);4-7,9,11,27H,8,10,12H2,1-3H3,(H,34,35)(H,28,29,30)
InChIKeyNIWCWRHUWVNPBB-UHFFFAOYSA-N
XLogP7.51
TPSA284.10 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.07
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid with MolForge

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

Launch Full Analysis

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
3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide
CID 129249167
3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoic acid
CID 129249285
4-Chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
CID 129249331
3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N-methylpropanamide
CID 129249368
2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 129249551
ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate
CID 129249556
3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid
CID 129249624
methyl 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
CID 129249644
Tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-[(6-phenyl-2-pyridinyl)amino]purin-1-yl]methyl]indole-1-carboxylate
CID 129249810
Tert-butyl 4-chloro-2-[[8-[4-(2-ethoxy-2-oxoethyl)anilino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
CID 129249841
4-Chloro-2-[[8-[(3-ethoxycarbonylcyclohexyl)amino]-3-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
CID 129249928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid?
The IUPAC name of tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid (CID 159793460) is tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid.
What is the SMILES notation for tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid?
The canonical SMILES for tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid is COC(=O)CCc1nc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)OC(C)(C)C)c(=O)n3C)n2C)ccc1C.Cc1ccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)nc1CCC(=O)O.
What is the InChIKey of tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid?
The InChIKey is NIWCWRHUWVNPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O6.C25H24ClN7O4/c1-17-11-13-23(33-21(17)12-14-24(40)44-7)34-28-35-26-25(36(28)5)27(41)38(29(42)37(26)6)16-18-15-19-20(32)9-8-10-22(19)39(18)30(43)45-31(2,3)4;1-13-7-9-19(28-17(13)8-10-20(34)35)29-24-30-22-21(31(24)2)23(36)33(25(37)32(22)3)12-14-11-15-16(26)5-4-6-18(15)27-14/h8-11,13,15H,12,14,16H2,1-7H3,(H,33,34,35);4-7,9,11,27H,8,10,12H2,1-3H3,(H,34,35)(H,28,29,30).
What are the key properties of tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid?
tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid has a molecular weight of 1158.07 g/mol, XLogP of 7.51, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-3-methyl-2-pyridinyl]propanoic acid is sourced from PubChem (CID 159793460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).