methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

C62H50N38O8 — CID 136592692

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ccccn4)c3N)ncn2)c1N.COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ncccn4)c3N)ncn2)c1N
InChIInChI=1S/C32H26N18O4.C30H24N20O4/c1-17-26(41-43-30-19(21(52)15-51)13-39-49(30)22-8-4-6-10-35-22)28(33)47(45-17)24-12-25(38-16-37-24)48-29(34)27(18(2)46-48)42-44-31-20(32(53)54-3)14-40-50(31)23-9-5-7-11-36-23;1-15-22(41-43-26-17(19(52)13-51)11-39-49(26)29-33-6-4-7-34-29)24(31)47(45-15)20-10-21(38-14-37-20)48-25(32)23(16(2)46-48)42-44-27-18(28(53)54-3)12-40-50(27)30-35-8-5-9-36-30/h4-16H,33-34H2,1-3H3;4-14H,31-32H2,1-3H3/b2*43-41+,44-42+
InChIKeyAQEOTMOYZRITIP-GCQLDMBBSA-N
MW1455.34 g/mol
LogP6.37
Rot. Bonds22

About methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 136592692) has the molecular formula C62H50N38O8 and a molecular weight of 1455.34 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
PubChem CID136592692
Molecular FormulaC62H50N38O8
Molecular Weight1455.34 g/mol
Exact Mass1454.47
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ccccn4)c3N)ncn2)c1N.COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ncccn4)c3N)ncn2)c1N
InChIInChI=1S/C32H26N18O4.C30H24N20O4/c1-17-26(41-43-30-19(21(52)15-51)13-39-49(30)22-8-4-6-10-35-22)28(33)47(45-17)24-12-25(38-16-37-24)48-29(34)27(18(2)46-48)42-44-31-20(32(53)54-3)14-40-50(31)23-9-5-7-11-36-23;1-15-22(41-43-26-17(19(52)13-51)11-39-49(26)29-33-6-4-7-34-29)24(31)47(45-15)20-10-21(38-14-37-20)48-25(32)23(16(2)46-48)42-44-27-18(28(53)54-3)12-40-50(27)30-35-8-5-9-36-30/h4-16H,33-34H2,1-3H3;4-14H,31-32H2,1-3H3/b2*43-41+,44-42+
InChIKeyAQEOTMOYZRITIP-GCQLDMBBSA-N
XLogP6.37
TPSA595.30 Ų
H-Bond Donors4
H-Bond Acceptors46
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.34
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 136592692) is methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ccccn4)c3N)ncn2)c1N.COC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)C=O)cnn4-c4ncccn4)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
The InChIKey is AQEOTMOYZRITIP-GCQLDMBBSA-N. The full InChI is InChI=1S/C32H26N18O4.C30H24N20O4/c1-17-26(41-43-30-19(21(52)15-51)13-39-49(30)22-8-4-6-10-35-22)28(33)47(45-17)24-12-25(38-16-37-24)48-29(34)27(18(2)46-48)42-44-31-20(32(53)54-3)14-40-50(31)23-9-5-7-11-36-23;1-15-22(41-43-26-17(19(52)13-51)11-39-49(26)29-33-6-4-7-34-29)24(31)47(45-15)20-10-21(38-14-37-20)48-25(32)23(16(2)46-48)42-44-27-18(28(53)54-3)12-40-50(27)30-35-8-5-9-36-30/h4-16H,33-34H2,1-3H3;4-14H,31-32H2,1-3H3/b2*43-41+,44-42+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 1455.34 g/mol, XLogP of 6.37, 22 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;methyl 5-[[5-amino-1-[6-[5-amino-3-methyl-4-[(4-oxaldehydoyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136592692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).