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

C28H22N4O2 — CID 1315075

IUPAC3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1Cc1ccco1
InChIInChI=1S/C28H22N4O2/c29-27-25-24(20-9-3-1-4-10-20)26(21-11-5-2-6-12-21)32(18-23-14-8-16-34-23)28(25)30-19-31(27)17-22-13-7-15-33-22/h1-16,19,29H,17-18H2/b29-27-
InChIKeyMXJJZHGJNKGDIC-OHYPFYFLSA-N
MW446.51 g/mol
LogP5.93
Rot. Bonds6

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

3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 1315075) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID1315075
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1Cc1ccco1
InChIInChI=1S/C28H22N4O2/c29-27-25-24(20-9-3-1-4-10-20)26(21-11-5-2-6-12-21)32(18-23-14-8-16-34-23)28(25)30-19-31(27)17-22-13-7-15-33-22/h1-16,19,29H,17-18H2/b29-27-
InChIKeyMXJJZHGJNKGDIC-OHYPFYFLSA-N
XLogP5.93
TPSA72.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (CID 1315075) is 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1Cc1ccco1.
What is the InChIKey of 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is MXJJZHGJNKGDIC-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H22N4O2/c29-27-25-24(20-9-3-1-4-10-20)26(21-11-5-2-6-12-21)32(18-23-14-8-16-34-23)28(25)30-19-31(27)17-22-13-7-15-33-22/h1-16,19,29H,17-18H2/b29-27-.
What are the key properties of 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 446.51 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 1315075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).