4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile

C21H21ClN6 — CID 25178343

IUPAC4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile
SMILESCN1CCN(c2nc(NCc3ccc(C#N)cc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H21ClN6/c1-27-8-10-28(11-9-27)21-25-19-7-6-17(22)12-18(19)20(26-21)24-14-16-4-2-15(13-23)3-5-16/h2-7,12H,8-11,14H2,1H3,(H,24,25,26)
InChIKeyQHUXMPSLZHFJOF-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.52
Rot. Bonds4

About 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile

4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile (PubChem CID 25178343) has the molecular formula C21H21ClN6 and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile
PubChem CID25178343
Molecular FormulaC21H21ClN6
Molecular Weight392.89 g/mol
Exact Mass392.15
IUPAC Name4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile
SMILESCN1CCN(c2nc(NCc3ccc(C#N)cc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H21ClN6/c1-27-8-10-28(11-9-27)21-25-19-7-6-17(22)12-18(19)20(26-21)24-14-16-4-2-15(13-23)3-5-16/h2-7,12H,8-11,14H2,1H3,(H,24,25,26)
InChIKeyQHUXMPSLZHFJOF-UHFFFAOYSA-N
XLogP3.52
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile (CID 25178343) is 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile is CN1CCN(c2nc(NCc3ccc(C#N)cc3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile?
The InChIKey is QHUXMPSLZHFJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6/c1-27-8-10-28(11-9-27)21-25-19-7-6-17(22)12-18(19)20(26-21)24-14-16-4-2-15(13-23)3-5-16/h2-7,12H,8-11,14H2,1H3,(H,24,25,26).
What are the key properties of 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile?
4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile has a molecular weight of 392.89 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 25178343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).