5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide

C25H27ClFN5O — CID 134131003

IUPAC5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H27ClFN5O/c1-15-23(26)19(14-20(29)24(15)27)25(33)30-21-13-17(16-3-6-18(28)7-4-16)5-8-22(21)32-11-9-31(2)10-12-32/h3-8,13-14H,9-12,28-29H2,1-2H3,(H,30,33)
InChIKeyHVMNEZGNJGWWQS-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.62
Rot. Bonds4

About 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide

5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (PubChem CID 134131003) has the molecular formula C25H27ClFN5O and a molecular weight of 467.98 g/mol. Its IUPAC name is 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide
PubChem CID134131003
Molecular FormulaC25H27ClFN5O
Molecular Weight467.98 g/mol
Exact Mass467.19
IUPAC Name5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H27ClFN5O/c1-15-23(26)19(14-20(29)24(15)27)25(33)30-21-13-17(16-3-6-18(28)7-4-16)5-8-22(21)32-11-9-31(2)10-12-32/h3-8,13-14H,9-12,28-29H2,1-2H3,(H,30,33)
InChIKeyHVMNEZGNJGWWQS-UHFFFAOYSA-N
XLogP4.62
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide?
The IUPAC name of 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (CID 134131003) is 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide.
What is the SMILES notation for 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide?
The canonical SMILES for 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide is Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide?
The InChIKey is HVMNEZGNJGWWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O/c1-15-23(26)19(14-20(29)24(15)27)25(33)30-21-13-17(16-3-6-18(28)7-4-16)5-8-22(21)32-11-9-31(2)10-12-32/h3-8,13-14H,9-12,28-29H2,1-2H3,(H,30,33).
What are the key properties of 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide?
5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide has a molecular weight of 467.98 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 134131003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).