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

C22H24N6O — CID 87015487

IUPAC3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1
InChIInChI=1S/C22H24N6O/c23-15-17-4-3-5-18(14-17)29-13-12-27-8-10-28(11-9-27)16-21-25-20-7-2-1-6-19(20)22(24)26-21/h1-7,14H,8-13,16H2,(H2,24,25,26)
InChIKeyJCEUUKPUYPUONA-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.28
Rot. Bonds6

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

3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 87015487) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile
PubChem CID87015487
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1
InChIInChI=1S/C22H24N6O/c23-15-17-4-3-5-18(14-17)29-13-12-27-8-10-28(11-9-27)16-21-25-20-7-2-1-6-19(20)22(24)26-21/h1-7,14H,8-13,16H2,(H2,24,25,26)
InChIKeyJCEUUKPUYPUONA-UHFFFAOYSA-N
XLogP2.28
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile (CID 87015487) is 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile is N#Cc1cccc(OCCN2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1.
What is the InChIKey of 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is JCEUUKPUYPUONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c23-15-17-4-3-5-18(14-17)29-13-12-27-8-10-28(11-9-27)16-21-25-20-7-2-1-6-19(20)22(24)26-21/h1-7,14H,8-13,16H2,(H2,24,25,26).
What are the key properties of 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 388.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 87015487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).