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

C31H28N6 — CID 661535

IUPAC7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1
InChIInChI=1S/C31H28N6/c32-30-28-27(25-13-6-2-7-14-25)29(26-15-8-3-9-16-26)37(21-24-11-4-1-5-12-24)31(28)34-23-36(30)19-10-18-35-20-17-33-22-35/h1-9,11-17,20,22-23,32H,10,18-19,21H2/b32-30-
InChIKeyVWNVIJBBANKZES-GCUVURNUSA-N
MW484.61 g/mol
LogP5.99
Rot. Bonds8

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

7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 661535) has the molecular formula C31H28N6 and a molecular weight of 484.61 g/mol. Its IUPAC name is 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID661535
Molecular FormulaC31H28N6
Molecular Weight484.61 g/mol
Exact Mass484.24
IUPAC Name7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1
InChIInChI=1S/C31H28N6/c32-30-28-27(25-13-6-2-7-14-25)29(26-15-8-3-9-16-26)37(21-24-11-4-1-5-12-24)31(28)34-23-36(30)19-10-18-35-20-17-33-22-35/h1-9,11-17,20,22-23,32H,10,18-19,21H2/b32-30-
InChIKeyVWNVIJBBANKZES-GCUVURNUSA-N
XLogP5.99
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (CID 661535) is 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCn1ccnc1.
What is the InChIKey of 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is VWNVIJBBANKZES-GCUVURNUSA-N. The full InChI is InChI=1S/C31H28N6/c32-30-28-27(25-13-6-2-7-14-25)29(26-15-8-3-9-16-26)37(21-24-11-4-1-5-12-24)31(28)34-23-36(30)19-10-18-35-20-17-33-22-35/h1-9,11-17,20,22-23,32H,10,18-19,21H2/b32-30-.
What are the key properties of 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 484.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 661535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).