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

C18H14N6 — CID 166549463

IUPAC4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c4nc(N)nc(N)c4ccc32)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)22-18(21)23-17(14)20/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyIPJZZHWLDKDSAL-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.67
Rot. Bonds2

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

4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile (PubChem CID 166549463) has the molecular formula C18H14N6 and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile
PubChem CID166549463
Molecular FormulaC18H14N6
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c4nc(N)nc(N)c4ccc32)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)22-18(21)23-17(14)20/h1-8H,10H2,(H4,20,21,22,23)
InChIKeyIPJZZHWLDKDSAL-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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Related Compounds

7-[(4-ethynylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 162432139
7-(cyclohexylmethyl)pyrrolo[2,3-h]quinazoline-2,4-diamine
CID 166549459
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102912614
7-[(4-phenylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44531726
4-[(4-nitroindol-1-yl)methyl]benzonitrile
CID 115635439
1-[(4-aminophenyl)methyl]indole-4-carbonitrile
CID 107918478
1-[(4-amino-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919677
1-(pyridin-4-ylmethyl)indole-6-carbonitrile
CID 107916985
3-(3-aminophenyl)-1-[(4-cyanophenyl)methyl]indole-5-carbonitrile
CID 137375939
1-[(3-amino-5-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919689
4-[[7-(aminomethyl)indol-1-yl]methyl]benzonitrile
CID 102913605
1-[(4-chlorophenyl)methyl]pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 70923311

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile (CID 166549463) is 4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ccc3c4nc(N)nc(N)c4ccc32)cc1.
What is the InChIKey of 4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile?
The InChIKey is IPJZZHWLDKDSAL-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)22-18(21)23-17(14)20/h1-8H,10H2,(H4,20,21,22,23).
What are the key properties of 4-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile?
4-[(2,4-diaminopyrrolo[2,3-h]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-[(2,4-diaminopyrrolo[2,3-h]quinazolin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 166549463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).