N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

C26H25ClFN5O — CID 167810756

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
SMILESCOc1cccc(F)c1N1CCN(c2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)CC1
InChIInChI=1S/C26H25ClFN5O/c1-34-23-8-4-6-21(28)24(23)32-13-15-33(16-14-32)26-30-22-7-3-2-5-20(22)25(31-26)29-17-18-9-11-19(27)12-10-18/h2-12H,13-17H2,1H3,(H,29,30,31)
InChIKeyZKWCUZDRFRJEHM-UHFFFAOYSA-N
MW477.97 g/mol
LogP5.37
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine (PubChem CID 167810756) has the molecular formula C26H25ClFN5O and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
PubChem CID167810756
Molecular FormulaC26H25ClFN5O
Molecular Weight477.97 g/mol
Exact Mass477.17
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
SMILESCOc1cccc(F)c1N1CCN(c2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)CC1
InChIInChI=1S/C26H25ClFN5O/c1-34-23-8-4-6-21(28)24(23)32-13-15-33(16-14-32)26-30-22-7-3-2-5-20(22)25(31-26)29-17-18-9-11-19(27)12-10-18/h2-12H,13-17H2,1H3,(H,29,30,31)
InChIKeyZKWCUZDRFRJEHM-UHFFFAOYSA-N
XLogP5.37
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 91963464
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazolin-4-amine
CID 68516298
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963312
N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 71690843
N-benzyl-2-(4-ethylsulfonylpiperazin-1-yl)quinazolin-4-amine
CID 25144317
2-pyrrolidin-1-yl-N-[(2,4,6-trimethoxyphenyl)methyl]quinazolin-4-amine
CID 142682247
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963314
1-[4-[4-(benzylamino)quinazolin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 25144877
4-N-[(4-chlorophenyl)methyl]-2-N-methylquinazoline-2,4-diamine
CID 80750131
N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]quinazolin-4-amine
CID 71690751

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine (CID 167810756) is N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine is COc1cccc(F)c1N1CCN(c2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine?
The InChIKey is ZKWCUZDRFRJEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O/c1-34-23-8-4-6-21(28)24(23)32-13-15-33(16-14-32)26-30-22-7-3-2-5-20(22)25(31-26)29-17-18-9-11-19(27)12-10-18/h2-12H,13-17H2,1H3,(H,29,30,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine?
N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine has a molecular weight of 477.97 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 167810756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).