methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C92H88N50O12 — CID 159387426

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)c(C)nn4C)c3N)ncn2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)ncn2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccn2)nn(-c2cc(-n3nc(-c4ccccn4)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C34H30N16O4.C32H28N18O4.C26H30N16O4/c1-47-31(21(16-39-47)33(51)53-3)43-41-27-25(19-11-7-5-8-12-19)45-49(29(27)35)23-15-24(38-18-37-23)50-30(36)28(26(46-50)20-13-9-6-10-14-20)42-44-32-22(34(52)54-4)17-40-48(32)2;1-47-29(17(14-39-47)31(51)53-3)43-41-25-23(19-9-5-7-11-35-19)45-49(27(25)33)21-13-22(38-16-37-21)50-28(34)26(24(46-50)20-10-6-8-12-36-20)42-44-30-18(32(52)54-4)15-40-48(30)2;1-11-17(25(43)45-7)23(39(5)35-11)33-31-19-13(3)37-41(21(19)27)15-9-16(30-10-29-15)42-22(28)20(14(4)38-42)32-34-24-18(26(44)46-8)12(2)36-40(24)6/h5-18H,35-36H2,1-4H3;5-16H,33-34H2,1-4H3;9-10H,27-28H2,1-8H3/b2*43-41+,44-42+;33-31+,34-32+
InChIKeyLLRFSDILJRWYQW-RMNQBMLPSA-N
MW2086.05 g/mol
LogP12.34
Rot. Bonds28

About methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 159387426) has the molecular formula C92H88N50O12 and a molecular weight of 2086.05 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID159387426
Molecular FormulaC92H88N50O12
Molecular Weight2086.05 g/mol
Exact Mass2084.78
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)c(C)nn4C)c3N)ncn2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)ncn2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccn2)nn(-c2cc(-n3nc(-c4ccccn4)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)ncn2)c1N
InChIInChI=1S/C34H30N16O4.C32H28N18O4.C26H30N16O4/c1-47-31(21(16-39-47)33(51)53-3)43-41-27-25(19-11-7-5-8-12-19)45-49(29(27)35)23-15-24(38-18-37-23)50-30(36)28(26(46-50)20-13-9-6-10-14-20)42-44-32-22(34(52)54-4)17-40-48(32)2;1-47-29(17(14-39-47)31(51)53-3)43-41-25-23(19-9-5-7-11-35-19)45-49(27(25)33)21-13-22(38-16-37-21)50-28(34)26(24(46-50)20-10-6-8-12-36-20)42-44-30-18(32(52)54-4)15-40-48(30)2;1-11-17(25(43)45-7)23(39(5)35-11)33-31-19-13(3)37-41(21(19)27)15-9-16(30-10-29-15)42-22(28)20(14(4)38-42)32-34-24-18(26(44)46-8)12(2)36-40(24)6/h5-18H,35-36H2,1-4H3;5-16H,33-34H2,1-4H3;9-10H,27-28H2,1-8H3/b2*43-41+,44-42+;33-31+,34-32+
InChIKeyLLRFSDILJRWYQW-RMNQBMLPSA-N
XLogP12.34
TPSA779.20 Ų
H-Bond Donors6
H-Bond Acceptors62
Rotatable Bonds28
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002086.05
LogP ≤ 512.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 159387426) is methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1c(C)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)OC)c(C)nn4C)c3N)ncn2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccc2)nn(-c2cc(-n3nc(-c4ccccc4)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)ncn2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(-c2ccccn2)nn(-c2cc(-n3nc(-c4ccccn4)c(/N=N/c4c(C(=O)OC)cnn4C)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is LLRFSDILJRWYQW-RMNQBMLPSA-N. The full InChI is InChI=1S/C34H30N16O4.C32H28N18O4.C26H30N16O4/c1-47-31(21(16-39-47)33(51)53-3)43-41-27-25(19-11-7-5-8-12-19)45-49(29(27)35)23-15-24(38-18-37-23)50-30(36)28(26(46-50)20-13-9-6-10-14-20)42-44-32-22(34(52)54-4)17-40-48(32)2;1-47-29(17(14-39-47)31(51)53-3)43-41-25-23(19-9-5-7-11-35-19)45-49(27(25)33)21-13-22(38-16-37-21)50-28(34)26(24(46-50)20-10-6-8-12-36-20)42-44-30-18(32(52)54-4)15-40-48(30)2;1-11-17(25(43)45-7)23(39(5)35-11)33-31-19-13(3)37-41(21(19)27)15-9-16(30-10-29-15)42-22(28)20(14(4)38-42)32-34-24-18(26(44)46-8)12(2)36-40(24)6/h5-18H,35-36H2,1-4H3;5-16H,33-34H2,1-4H3;9-10H,27-28H2,1-8H3/b2*43-41+,44-42+;33-31+,34-32+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 2086.05 g/mol, XLogP of 12.34, 28 rotatable bonds, 6 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1,3-dimethylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-phenylpyrazol-1-yl]pyrimidin-4-yl]-3-phenylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-4-[(4-methoxycarbonyl-1-methylpyrazol-5-yl)diazenyl]-3-pyridin-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-pyridin-2-ylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 159387426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).