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

C38H40N18O4 — CID 136641763

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccn4)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)cnn1-c1ccccn1
InChIInChI=1S/C38H40N18O4/c1-5-7-13-25-31(47-49-35-23(37(57)59-3)20-45-55(35)27-15-9-11-17-41-27)33(39)53(51-25)29-19-30(44-22-43-29)54-34(40)32(26(52-54)14-8-6-2)48-50-36-24(38(58)60-4)21-46-56(36)28-16-10-12-18-42-28/h9-12,15-22H,5-8,13-14,39-40H2,1-4H3/b49-47+,50-48+
InChIKeyOZUQINMNNZBSAG-RYZURTRPSA-N
MW812.86 g/mol
LogP6.26
Rot. Bonds16

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

methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 136641763) has the molecular formula C38H40N18O4 and a molecular weight of 812.86 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID136641763
Molecular FormulaC38H40N18O4
Molecular Weight812.86 g/mol
Exact Mass812.35
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccn4)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)cnn1-c1ccccn1
InChIInChI=1S/C38H40N18O4/c1-5-7-13-25-31(47-49-35-23(37(57)59-3)20-45-55(35)27-15-9-11-17-41-27)33(39)53(51-25)29-19-30(44-22-43-29)54-34(40)32(26(52-54)14-8-6-2)48-50-36-24(38(58)60-4)21-46-56(36)28-16-10-12-18-42-28/h9-12,15-22H,5-8,13-14,39-40H2,1-4H3/b49-47+,50-48+
InChIKeyOZUQINMNNZBSAG-RYZURTRPSA-N
XLogP6.26
TPSA276.92 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.86
LogP ≤ 56.26
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-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-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-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 136641763) is methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-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-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCCCc1nn(-c2cc(-n3nc(CCCC)c(/N=N/c4c(C(=O)OC)cnn4-c4ccccn4)c3N)ncn2)c(N)c1/N=N/c1c(C(=O)OC)cnn1-c1ccccn1.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is OZUQINMNNZBSAG-RYZURTRPSA-N. The full InChI is InChI=1S/C38H40N18O4/c1-5-7-13-25-31(47-49-35-23(37(57)59-3)20-45-55(35)27-15-9-11-17-41-27)33(39)53(51-25)29-19-30(44-22-43-29)54-34(40)32(26(52-54)14-8-6-2)48-50-36-24(38(58)60-4)21-46-56(36)28-16-10-12-18-42-28/h9-12,15-22H,5-8,13-14,39-40H2,1-4H3/b49-47+,50-48+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
methyl 5-[[5-amino-1-[6-[5-amino-3-butyl-4-[(4-methoxycarbonyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 812.86 g/mol, XLogP of 6.26, 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-pyridin-2-ylpyrazol-5-yl)diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-butylpyrazol-4-yl]diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136641763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).