4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile

C25H20N6O3 — CID 11962809

IUPAC4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC)c1Oc1nc(Nc2ccc(/C=C/C#N)cc2)nc2c(C)c[nH]c12
InChIInChI=1S/C25H20N6O3/c1-15-14-28-22-21(15)30-25(29-18-8-6-16(7-9-18)5-4-10-26)31-24(22)34-23-19(32-2)11-17(13-27)12-20(23)33-3/h4-9,11-12,14,28H,1-3H3,(H,29,30,31)/b5-4+
InChIKeyZTQLUOOWYFWGGY-SNAWJCMRSA-N
MW452.47 g/mol
LogP5.23
Rot. Bonds7

About 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile

4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile (PubChem CID 11962809) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile
PubChem CID11962809
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC)c1Oc1nc(Nc2ccc(/C=C/C#N)cc2)nc2c(C)c[nH]c12
InChIInChI=1S/C25H20N6O3/c1-15-14-28-22-21(15)30-25(29-18-8-6-16(7-9-18)5-4-10-26)31-24(22)34-23-19(32-2)11-17(13-27)12-20(23)33-3/h4-9,11-12,14,28H,1-3H3,(H,29,30,31)/b5-4+
InChIKeyZTQLUOOWYFWGGY-SNAWJCMRSA-N
XLogP5.23
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile?
The IUPAC name of 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile (CID 11962809) is 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile.
What is the SMILES notation for 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile?
The canonical SMILES for 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile is COc1cc(C#N)cc(OC)c1Oc1nc(Nc2ccc(/C=C/C#N)cc2)nc2c(C)c[nH]c12.
What is the InChIKey of 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile?
The InChIKey is ZTQLUOOWYFWGGY-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-15-14-28-22-21(15)30-25(29-18-8-6-16(7-9-18)5-4-10-26)31-24(22)34-23-19(32-2)11-17(13-27)12-20(23)33-3/h4-9,11-12,14,28H,1-3H3,(H,29,30,31)/b5-4+.
What are the key properties of 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile?
4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile has a molecular weight of 452.47 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile is sourced from PubChem (CID 11962809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).