methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate

C26H30N16O4 — CID 135979347

IUPACmethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(C)nn4C)c3N)ncn2)c1N
InChIInChI=1S/C26H30N16O4/c1-11-18(15(44)9-43)24(39(5)35-11)33-31-20-13(3)37-41(22(20)27)16-8-17(30-10-29-16)42-23(28)21(14(4)38-42)32-34-25-19(26(45)46-7)12(2)36-40(25)6/h8,10,43H,9,27-28H2,1-7H3/b33-31+,34-32+
InChIKeyPORQITJFKBAXHL-FMWAKIAMSA-N
MW630.63 g/mol
LogP2.51
Rot. Bonds9

About methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 135979347) has the molecular formula C26H30N16O4 and a molecular weight of 630.63 g/mol. Its IUPAC name is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate
PubChem CID135979347
Molecular FormulaC26H30N16O4
Molecular Weight630.63 g/mol
Exact Mass630.26
IUPAC Namemethyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(C)nn4C)c3N)ncn2)c1N
InChIInChI=1S/C26H30N16O4/c1-11-18(15(44)9-43)24(39(5)35-11)33-31-20-13(3)37-41(22(20)27)16-8-17(30-10-29-16)42-23(28)21(14(4)38-42)32-34-25-19(26(45)46-7)12(2)36-40(25)6/h8,10,43H,9,27-28H2,1-7H3/b33-31+,34-32+
InChIKeyPORQITJFKBAXHL-FMWAKIAMSA-N
XLogP2.51
TPSA262.14 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-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-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate (CID 135979347) is methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate is COC(=O)c1c(C)nn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)c(C)nn4C)c3N)ncn2)c1N.
What is the InChIKey of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is PORQITJFKBAXHL-FMWAKIAMSA-N. The full InChI is InChI=1S/C26H30N16O4/c1-11-18(15(44)9-43)24(39(5)35-11)33-31-20-13(3)37-41(22(20)27)16-8-17(30-10-29-16)42-23(28)21(14(4)38-42)32-34-25-19(26(45)46-7)12(2)36-40(25)6/h8,10,43H,9,27-28H2,1-7H3/b33-31+,34-32+.
What are the key properties of methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-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-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 630.63 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-amino-1-[6-[5-amino-4-[[4-(2-hydroxyacetyl)-1,3-dimethylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 135979347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).