N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid

C82H123Cl3N24O14 — CID 158515876

IUPACN-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOCCN.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCN)c(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C29H43ClN8O5.C24H35ClN8O3.C20H25ClN6O3.C9H20N2O3/c1-17(2)22(15-39)35-27-36-24(23-25(37-27)38(16-33-23)18(3)4)34-19-8-9-20(21(30)14-19)26(40)31-10-12-42-13-11-32-28(41)43-29(5,6)7;1-14(2)19(12-34)30-24-31-21(20-22(32-24)33(13-28-20)15(3)4)29-16-5-6-17(18(25)11-16)23(35)27-8-10-36-9-7-26;1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12;1-9(2,3)14-8(12)11-5-7-13-6-4-10/h8-9,14,16-18,22,39H,10-13,15H2,1-7H3,(H,31,40)(H,32,41)(H2,34,35,36,37);5-6,11,13-15,19,34H,7-10,12,26H2,1-4H3,(H,27,35)(H2,29,30,31,32);5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26);4-7,10H2,1-3H3,(H,11,12)/t22-;19-;15-;/m000./s1
InChIKeyHLPSHMBCMOCQTR-QIFRRTSCSA-N
MW1775.40 g/mol
LogP11.86
Rot. Bonds40

About N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid

N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid (PubChem CID 158515876) has the molecular formula C82H123Cl3N24O14 and a molecular weight of 1775.40 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
PubChem CID158515876
Molecular FormulaC82H123Cl3N24O14
Molecular Weight1775.40 g/mol
Exact Mass1772.87
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOCCN.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCN)c(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C29H43ClN8O5.C24H35ClN8O3.C20H25ClN6O3.C9H20N2O3/c1-17(2)22(15-39)35-27-36-24(23-25(37-27)38(16-33-23)18(3)4)34-19-8-9-20(21(30)14-19)26(40)31-10-12-42-13-11-32-28(41)43-29(5,6)7;1-14(2)19(12-34)30-24-31-21(20-22(32-24)33(13-28-20)15(3)4)29-16-5-6-17(18(25)11-16)23(35)27-8-10-36-9-7-26;1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12;1-9(2,3)14-8(12)11-5-7-13-6-4-10/h8-9,14,16-18,22,39H,10-13,15H2,1-7H3,(H,31,40)(H,32,41)(H2,34,35,36,37);5-6,11,13-15,19,34H,7-10,12,26H2,1-4H3,(H,27,35)(H2,29,30,31,32);5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26);4-7,10H2,1-3H3,(H,11,12)/t22-;19-;15-;/m000./s1
InChIKeyHLPSHMBCMOCQTR-QIFRRTSCSA-N
XLogP11.86
TPSA515.56 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds40
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.40
LogP ≤ 511.86
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic 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

Purvalanol B
CID 448991
(2R)-2-[[6-[(3-Chloro-4-carboxyphenyl)amino]-9-(1-methylethyl)-9H-purin-2-YL]amino]-3-methyl-1-butanol
CID 4367562
Tert-butyl 4-[2-chloro-4-[[5-[1-[1-(2-hydroxyethyl)-2-(hydroxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 178264761
(S)-Purvalanol B
CID 17754132
2-Chloro-4-[[2-[2-hydroxyethyl(propan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
CID 53780438
tert-butyl (2S)-2-[[4-[[2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pteridin-6-yl]methyl-methylamino]benzoyl]amino]-5-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-5-oxopentanoate
CID 58886682
(2S)-5-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 58886685
tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate
CID 58886694
5-[2-[2-[2-[2-[[2-Chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 58886697
(2S)-5-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 58886702
(2S)-5-[2-[2-[2-[2-[2-[2-[[2-chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 58886703
5-[2-[2-[2-[2-[2-[2-[[2-Chloro-4-[[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-propan-2-ylpurin-6-yl]-methylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 58886707

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid (CID 158515876) is N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid is CC(C)(C)OC(=O)NCCOCCN.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCN)c(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid?
The InChIKey is HLPSHMBCMOCQTR-QIFRRTSCSA-N. The full InChI is InChI=1S/C29H43ClN8O5.C24H35ClN8O3.C20H25ClN6O3.C9H20N2O3/c1-17(2)22(15-39)35-27-36-24(23-25(37-27)38(16-33-23)18(3)4)34-19-8-9-20(21(30)14-19)26(40)31-10-12-42-13-11-32-28(41)43-29(5,6)7;1-14(2)19(12-34)30-24-31-21(20-22(32-24)33(13-28-20)15(3)4)29-16-5-6-17(18(25)11-16)23(35)27-8-10-36-9-7-26;1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12;1-9(2,3)14-8(12)11-5-7-13-6-4-10/h8-9,14,16-18,22,39H,10-13,15H2,1-7H3,(H,31,40)(H,32,41)(H2,34,35,36,37);5-6,11,13-15,19,34H,7-10,12,26H2,1-4H3,(H,27,35)(H2,29,30,31,32);5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26);4-7,10H2,1-3H3,(H,11,12)/t22-;19-;15-;/m000./s1.
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid?
N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid has a molecular weight of 1775.40 g/mol, XLogP of 11.86, 40 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzamide;tert-butyl N-[2-(2-aminoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[[2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoyl]amino]ethoxy]ethyl]carbamate;2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid is sourced from PubChem (CID 158515876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).