2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile

C26H26N10O3 — CID 88589977

IUPAC2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile
SMILESCCC(C)Nc1nc(NCC(C)O)c(/N=N/c2c(C#N)c(C#N)cn2-c2ccc([N+](=O)[O-])cc2)c(C)c1C#N
InChIInChI=1S/C26H26N10O3/c1-5-15(2)31-24-21(11-28)17(4)23(25(32-24)30-13-16(3)37)33-34-26-22(12-29)18(10-27)14-35(26)19-6-8-20(9-7-19)36(38)39/h6-9,14-16,37H,5,13H2,1-4H3,(H2,30,31,32)/b34-33+
InChIKeyBDAVEOIUSISMHO-JEIPZWNWSA-N
MW526.56 g/mol
LogP5.12
Rot. Bonds10

About 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile

2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile (PubChem CID 88589977) has the molecular formula C26H26N10O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile
PubChem CID88589977
Molecular FormulaC26H26N10O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile
SMILESCCC(C)Nc1nc(NCC(C)O)c(/N=N/c2c(C#N)c(C#N)cn2-c2ccc([N+](=O)[O-])cc2)c(C)c1C#N
InChIInChI=1S/C26H26N10O3/c1-5-15(2)31-24-21(11-28)17(4)23(25(32-24)30-13-16(3)37)33-34-26-22(12-29)18(10-27)14-35(26)19-6-8-20(9-7-19)36(38)39/h6-9,14-16,37H,5,13H2,1-4H3,(H2,30,31,32)/b34-33+
InChIKeyBDAVEOIUSISMHO-JEIPZWNWSA-N
XLogP5.12
TPSA201.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile?
The IUPAC name of 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile (CID 88589977) is 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile.
What is the SMILES notation for 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile?
The canonical SMILES for 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile is CCC(C)Nc1nc(NCC(C)O)c(/N=N/c2c(C#N)c(C#N)cn2-c2ccc([N+](=O)[O-])cc2)c(C)c1C#N.
What is the InChIKey of 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile?
The InChIKey is BDAVEOIUSISMHO-JEIPZWNWSA-N. The full InChI is InChI=1S/C26H26N10O3/c1-5-15(2)31-24-21(11-28)17(4)23(25(32-24)30-13-16(3)37)33-34-26-22(12-29)18(10-27)14-35(26)19-6-8-20(9-7-19)36(38)39/h6-9,14-16,37H,5,13H2,1-4H3,(H2,30,31,32)/b34-33+.
What are the key properties of 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile?
2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile has a molecular weight of 526.56 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(butan-2-ylamino)-5-cyano-2-(2-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-1-(4-nitrophenyl)pyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 88589977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).