3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile

C22H19BrN4O2 — CID 89470107

IUPAC3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESC=C/C(=C\C=C/C)Oc1nc(Oc2cccc(C#N)c2)c2c(Br)c(CC)[nH]c2n1
InChIInChI=1S/C22H19BrN4O2/c1-4-7-10-15(5-2)29-22-26-20-18(19(23)17(6-3)25-20)21(27-22)28-16-11-8-9-14(12-16)13-24/h4-5,7-12H,2,6H2,1,3H3,(H,25,26,27)/b7-4-,15-10+
InChIKeyDBVITANBOMXKLX-NNGUFLQMSA-N
MW451.32 g/mol
LogP5.97
Rot. Bonds7

About 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile

3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 89470107) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
PubChem CID89470107
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile
SMILESC=C/C(=C\C=C/C)Oc1nc(Oc2cccc(C#N)c2)c2c(Br)c(CC)[nH]c2n1
InChIInChI=1S/C22H19BrN4O2/c1-4-7-10-15(5-2)29-22-26-20-18(19(23)17(6-3)25-20)21(27-22)28-16-11-8-9-14(12-16)13-24/h4-5,7-12H,2,6H2,1,3H3,(H,25,26,27)/b7-4-,15-10+
InChIKeyDBVITANBOMXKLX-NNGUFLQMSA-N
XLogP5.97
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile?
The IUPAC name of 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile (CID 89470107) is 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile is C=C/C(=C\C=C/C)Oc1nc(Oc2cccc(C#N)c2)c2c(Br)c(CC)[nH]c2n1.
What is the InChIKey of 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile?
The InChIKey is DBVITANBOMXKLX-NNGUFLQMSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-4-7-10-15(5-2)29-22-26-20-18(19(23)17(6-3)25-20)21(27-22)28-16-11-8-9-14(12-16)13-24/h4-5,7-12H,2,6H2,1,3H3,(H,25,26,27)/b7-4-,15-10+.
What are the key properties of 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile?
3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 451.32 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-6-ethyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 89470107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).