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

C27H26N4O — CID 1312356

IUPAC7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CC(C)C
InChIInChI=1S/C27H26N4O/c1-19(2)16-30-18-29-27-24(26(30)28)23(20-10-5-3-6-11-20)25(21-12-7-4-8-13-21)31(27)17-22-14-9-15-32-22/h3-15,18-19,28H,16-17H2,1-2H3/b28-26-
InChIKeyBQTKBBVVGSBWKU-SGEDCAFJSA-N
MW422.53 g/mol
LogP5.95
Rot. Bonds6

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

7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 1312356) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID1312356
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CC(C)C
InChIInChI=1S/C27H26N4O/c1-19(2)16-30-18-29-27-24(26(30)28)23(20-10-5-3-6-11-20)25(21-12-7-4-8-13-21)31(27)17-22-14-9-15-32-22/h3-15,18-19,28H,16-17H2,1-2H3/b28-26-
InChIKeyBQTKBBVVGSBWKU-SGEDCAFJSA-N
XLogP5.95
TPSA59.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (CID 1312356) is 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CC(C)C.
What is the InChIKey of 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is BQTKBBVVGSBWKU-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H26N4O/c1-19(2)16-30-18-29-27-24(26(30)28)23(20-10-5-3-6-11-20)25(21-12-7-4-8-13-21)31(27)17-22-14-9-15-32-22/h3-15,18-19,28H,16-17H2,1-2H3/b28-26-.
What are the key properties of 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 422.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-3-(2-methylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 1312356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).