N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C28H31F2N5O3 — CID 129308288

IUPACN-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(/C(N)=N/C(=O)c3ccc(CN4CCN(C)CC4)cc3)c(N)c2)c1F
InChIInChI=1S/C28H31F2N5O3/c1-34-10-12-35(13-11-34)16-17-4-6-18(7-5-17)28(36)33-27(32)20-9-8-19(14-21(20)31)24-25(29)22(37-2)15-23(38-3)26(24)30/h4-9,14-15H,10-13,16,31H2,1-3H3,(H2,32,33,36)
InChIKeyYZGMLMNTYZMRPT-UHFFFAOYSA-N
MW523.58 g/mol
LogP3.52
Rot. Bonds7

About N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 129308288) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID129308288
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC NameN-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(/C(N)=N/C(=O)c3ccc(CN4CCN(C)CC4)cc3)c(N)c2)c1F
InChIInChI=1S/C28H31F2N5O3/c1-34-10-12-35(13-11-34)16-17-4-6-18(7-5-17)28(36)33-27(32)20-9-8-19(14-21(20)31)24-25(29)22(37-2)15-23(38-3)26(24)30/h4-9,14-15H,10-13,16,31H2,1-3H3,(H2,32,33,36)
InChIKeyYZGMLMNTYZMRPT-UHFFFAOYSA-N
XLogP3.52
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-methylbenzenecarboximidamide;4-(4-methylpiperazin-1-yl)benzaldehyde
CID 145019713
N'-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 144761059
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
N-(2-amino-5-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 119420648
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
CID 142718219
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
2-fluoro-5-[(4-methylpiperazin-1-yl)methyl]aniline
CID 84789213
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 129308288) is N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is COc1cc(OC)c(F)c(-c2ccc(/C(N)=N/C(=O)c3ccc(CN4CCN(C)CC4)cc3)c(N)c2)c1F.
What is the InChIKey of N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is YZGMLMNTYZMRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-34-10-12-35(13-11-34)16-17-4-6-18(7-5-17)28(36)33-27(32)20-9-8-19(14-21(20)31)24-25(29)22(37-2)15-23(38-3)26(24)30/h4-9,14-15H,10-13,16,31H2,1-3H3,(H2,32,33,36).
What are the key properties of N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 523.58 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]methylidene]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 129308288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).