4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile

C23H26N6O2 — CID 42931764

IUPAC4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C23H26N6O2/c24-13-17-5-7-19(8-6-17)31-16-18(30)14-28-9-11-29(12-10-28)15-22-26-21-4-2-1-3-20(21)23(25)27-22/h1-8,18,30H,9-12,14-16H2,(H2,25,26,27)
InChIKeyVLFHWRZEZAGPPI-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.64
Rot. Bonds7

About 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile

4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 42931764) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID42931764
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C23H26N6O2/c24-13-17-5-7-19(8-6-17)31-16-18(30)14-28-9-11-29(12-10-28)15-22-26-21-4-2-1-3-20(21)23(25)27-22/h1-8,18,30H,9-12,14-16H2,(H2,25,26,27)
InChIKeyVLFHWRZEZAGPPI-UHFFFAOYSA-N
XLogP1.64
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile with MolForge

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Related Compounds

4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 87015487
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 32601948
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
2-[4-[(2R)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740949
2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740953
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 17453704
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile (CID 42931764) is 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CN2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is VLFHWRZEZAGPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c24-13-17-5-7-19(8-6-17)31-16-18(30)14-28-9-11-29(12-10-28)15-22-26-21-4-2-1-3-20(21)23(25)27-22/h1-8,18,30H,9-12,14-16H2,(H2,25,26,27).
What are the key properties of 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile?
4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 418.50 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 42931764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).