methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C28H34N16O4 — CID 58120756

IUPACmethyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N(C)C)ncn2)c1N(C)C
InChIInChI=1S/C28H34N16O4/c1-15-22(33-35-24-17(19(46)13-45)11-31-41(24)7)26(39(3)4)43(37-15)20-10-21(30-14-29-20)44-27(40(5)6)23(16(2)38-44)34-36-25-18(28(47)48-9)12-32-42(25)8/h10-12,14,45H,13H2,1-9H3/b35-33+,36-34+
InChIKeyHPISHWIHGZQOEL-LBYUQGKWSA-N
MW658.69 g/mol
LogP2.86
Rot. Bonds11

About methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate

methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 58120756) has the molecular formula C28H34N16O4 and a molecular weight of 658.69 g/mol. Its IUPAC name is methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID58120756
Molecular FormulaC28H34N16O4
Molecular Weight658.69 g/mol
Exact Mass658.29
IUPAC Namemethyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N(C)C)ncn2)c1N(C)C
InChIInChI=1S/C28H34N16O4/c1-15-22(33-35-24-17(19(46)13-45)11-31-41(24)7)26(39(3)4)43(37-15)20-10-21(30-14-29-20)44-27(40(5)6)23(16(2)38-44)34-36-25-18(28(47)48-9)12-32-42(25)8/h10-12,14,45H,13H2,1-9H3/b35-33+,36-34+
InChIKeyHPISHWIHGZQOEL-LBYUQGKWSA-N
XLogP2.86
TPSA216.58 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 52.86
H-Bond Donors ≤ 51
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-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-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-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 58120756) is methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2cc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N(C)C)ncn2)c1N(C)C.
What is the InChIKey of methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is HPISHWIHGZQOEL-LBYUQGKWSA-N. The full InChI is InChI=1S/C28H34N16O4/c1-15-22(33-35-24-17(19(46)13-45)11-31-41(24)7)26(39(3)4)43(37-15)20-10-21(30-14-29-20)44-27(40(5)6)23(16(2)38-44)34-36-25-18(28(47)48-9)12-32-42(25)8/h10-12,14,45H,13H2,1-9H3/b35-33+,36-34+.
What are the key properties of methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate?
methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 658.69 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-(dimethylamino)-1-[6-[5-(dimethylamino)-4-[[4-(2-hydroxyacetyl)-1-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 58120756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).