7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine

C29H26N6O — CID 1312086

IUPAC7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1
InChIInChI=1S/C29H26N6O/c30-28-26-25(22-9-3-1-4-10-22)27(23-11-5-2-6-12-23)35(19-24-13-7-18-36-24)29(26)32-21-34(28)16-8-15-33-17-14-31-20-33/h1-7,9-14,17-18,20-21,30H,8,15-16,19H2/b30-28-
InChIKeyMTYXGYZCWNNXTK-HYOGKJQXSA-N
MW474.57 g/mol
LogP5.58
Rot. Bonds8

About 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine

7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 1312086) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID1312086
Molecular FormulaC29H26N6O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1
InChIInChI=1S/C29H26N6O/c30-28-26-25(22-9-3-1-4-10-22)27(23-11-5-2-6-12-23)35(19-24-13-7-18-36-24)29(26)32-21-34(28)16-8-15-33-17-14-31-20-33/h1-7,9-14,17-18,20-21,30H,8,15-16,19H2/b30-28-
InChIKeyMTYXGYZCWNNXTK-HYOGKJQXSA-N
XLogP5.58
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (CID 1312086) is 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1.
What is the InChIKey of 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is MTYXGYZCWNNXTK-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H26N6O/c30-28-26-25(22-9-3-1-4-10-22)27(23-11-5-2-6-12-23)35(19-24-13-7-18-36-24)29(26)32-21-34(28)16-8-15-33-17-14-31-20-33/h1-7,9-14,17-18,20-21,30H,8,15-16,19H2/b30-28-.
What are the key properties of 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 474.57 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 1312086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).