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

C29H26N6O — CID 2930286

IUPAC7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1
InChIInChI=1S/C29H26N6O/c1-3-9-22(10-4-1)25-26-28(31-14-8-16-34-17-15-30-21-34)32-20-33-29(26)35(19-24-13-7-18-36-24)27(25)23-11-5-2-6-12-23/h1-7,9-13,15,17-18,20-21H,8,14,16,19H2,(H,31,32,33)
InChIKeyYQXZBFZHTWSYND-UHFFFAOYSA-N
MW474.57 g/mol
LogP6.11
Rot. Bonds9

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

7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 2930286) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID2930286
Molecular FormulaC29H26N6O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1
InChIInChI=1S/C29H26N6O/c1-3-9-22(10-4-1)25-26-28(31-14-8-16-34-17-15-30-21-34)32-20-33-29(26)35(19-24-13-7-18-36-24)27(25)23-11-5-2-6-12-23/h1-7,9-13,15,17-18,20-21H,8,14,16,19H2,(H,31,32,33)
InChIKeyYQXZBFZHTWSYND-UHFFFAOYSA-N
XLogP6.11
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine (CID 2930286) is 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine is c1ccc(-c2c(-c3ccccc3)n(Cc3ccco3)c3ncnc(NCCCn4ccnc4)c23)cc1.
What is the InChIKey of 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YQXZBFZHTWSYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O/c1-3-9-22(10-4-1)25-26-28(31-14-8-16-34-17-15-30-21-34)32-20-33-29(26)35(19-24-13-7-18-36-24)27(25)23-11-5-2-6-12-23/h1-7,9-13,15,17-18,20-21H,8,14,16,19H2,(H,31,32,33).
What are the key properties of 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 474.57 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2930286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).