methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate

C40H44N18O4 — CID 136606624

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)c(-c5ccccn5)nn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)c(-c2ccccn2)nn1C
InChIInChI=1S/C40H44N18O4/c1-7-9-15-25-33(47-49-37-29(39(59)61-5)31(53-55(37)3)23-17-11-13-19-43-23)35(41)57(51-25)27-21-28(46-22-45-27)58-36(42)34(26(52-58)16-10-8-2)48-50-38-30(40(60)62-6)32(54-56(38)4)24-18-12-14-20-44-24/h11-14,17-22H,7-10,15-16,41-42H2,1-6H3/b49-47+,50-48+
InChIKeyMCJGWVZEXOBUDV-RYZURTRPSA-N
MW840.91 g/mol
LogP6.69
Rot. Bonds16

About methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate

methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 136606624) has the molecular formula C40H44N18O4 and a molecular weight of 840.91 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID136606624
Molecular FormulaC40H44N18O4
Molecular Weight840.91 g/mol
Exact Mass840.38
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)c(-c5ccccn5)nn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)c(-c2ccccn2)nn1C
InChIInChI=1S/C40H44N18O4/c1-7-9-15-25-33(47-49-37-29(39(59)61-5)31(53-55(37)3)23-17-11-13-19-43-23)35(41)57(51-25)27-21-28(46-22-45-27)58-36(42)34(26(52-58)16-10-8-2)48-50-38-30(40(60)62-6)32(54-56(38)4)24-18-12-14-20-44-24/h11-14,17-22H,7-10,15-16,41-42H2,1-6H3/b49-47+,50-48+
InChIKeyMCJGWVZEXOBUDV-RYZURTRPSA-N
XLogP6.69
TPSA276.92 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.91
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-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-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate (CID 136606624) is methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate is CCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)c(-c5ccccn5)nn4C)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)c(-c2ccccn2)nn1C.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is MCJGWVZEXOBUDV-RYZURTRPSA-N. The full InChI is InChI=1S/C40H44N18O4/c1-7-9-15-25-33(47-49-37-29(39(59)61-5)31(53-55(37)3)23-17-11-13-19-43-23)35(41)57(51-25)27-21-28(46-22-45-27)58-36(42)34(26(52-58)16-10-8-2)48-50-38-30(40(60)62-6)32(54-56(38)4)24-18-12-14-20-44-24/h11-14,17-22H,7-10,15-16,41-42H2,1-6H3/b49-47+,50-48+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 840.91 g/mol, XLogP of 6.69, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-methyl-3-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-methyl-3-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136606624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).