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

C27H26N4O — CID 3735790

IUPAC3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCC
InChIInChI=1S/C27H26N4O/c1-2-3-16-30-19-29-27-24(26(30)28)23(20-11-6-4-7-12-20)25(21-13-8-5-9-14-21)31(27)18-22-15-10-17-32-22/h4-15,17,19,28H,2-3,16,18H2,1H3/b28-26-
InChIKeyFIJCPNBNBVXNII-SGEDCAFJSA-N
MW422.53 g/mol
LogP6.09
Rot. Bonds7

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

3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (PubChem CID 3735790) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
PubChem CID3735790
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCC
InChIInChI=1S/C27H26N4O/c1-2-3-16-30-19-29-27-24(26(30)28)23(20-11-6-4-7-12-20)25(21-13-8-5-9-14-21)31(27)18-22-15-10-17-32-22/h4-15,17,19,28H,2-3,16,18H2,1H3/b28-26-
InChIKeyFIJCPNBNBVXNII-SGEDCAFJSA-N
XLogP6.09
TPSA59.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine (CID 3735790) is 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is [H]/N=c1/c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCC.
What is the InChIKey of 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
The InChIKey is FIJCPNBNBVXNII-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H26N4O/c1-2-3-16-30-19-29-27-24(26(30)28)23(20-11-6-4-7-12-20)25(21-13-8-5-9-14-21)31(27)18-22-15-10-17-32-22/h4-15,17,19,28H,2-3,16,18H2,1H3/b28-26-.
What are the key properties of 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine?
3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine has a molecular weight of 422.53 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(furan-2-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 3735790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).