4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile

C18H14N6 — CID 3010592

IUPAC4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIInChI=1S/C18H14N6/c19-9-11-1-3-12(4-2-11)10-24-8-7-13-15(24)6-5-14-16(13)17(20)23-18(21)22-14/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyIZYHVTAYLHFZSP-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.67
Rot. Bonds2

About 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile

4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile (PubChem CID 3010592) has the molecular formula C18H14N6 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile
PubChem CID3010592
Molecular FormulaC18H14N6
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIInChI=1S/C18H14N6/c19-9-11-1-3-12(4-2-11)10-24-8-7-13-15(24)6-5-14-16(13)17(20)23-18(21)22-14/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyIZYHVTAYLHFZSP-UHFFFAOYSA-N
XLogP2.67
TPSA106.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile?
The IUPAC name of 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile (CID 3010592) is 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1.
What is the InChIKey of 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile?
The InChIKey is IZYHVTAYLHFZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6/c19-9-11-1-3-12(4-2-11)10-24-8-7-13-15(24)6-5-14-16(13)17(20)23-18(21)22-14/h1-8H,10H2,(H4,20,21,22,23).
What are the key properties of 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile?
4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile has a molecular weight of 314.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 3010592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).