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

C29H34ClFN6O2 — CID 134130757

IUPAC5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C29H34ClFN6O2/c1-18-27(30)22(17-23(33)28(18)31)29(39)35-24-16-20(7-10-25(24)37-14-12-36(2)13-15-37)19-5-8-21(9-6-19)34-26(38)4-3-11-32/h5-10,16-17H,3-4,11-15,32-33H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyPVXYYWORFYROCX-UHFFFAOYSA-N
MW553.08 g/mol
LogP4.72
Rot. Bonds8

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

5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (PubChem CID 134130757) has the molecular formula C29H34ClFN6O2 and a molecular weight of 553.08 g/mol. Its IUPAC name is 5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide
PubChem CID134130757
Molecular FormulaC29H34ClFN6O2
Molecular Weight553.08 g/mol
Exact Mass552.24
IUPAC Name5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C29H34ClFN6O2/c1-18-27(30)22(17-23(33)28(18)31)29(39)35-24-16-20(7-10-25(24)37-14-12-36(2)13-15-37)19-5-8-21(9-6-19)34-26(38)4-3-11-32/h5-10,16-17H,3-4,11-15,32-33H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyPVXYYWORFYROCX-UHFFFAOYSA-N
XLogP4.72
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.08
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide?
The IUPAC name of 5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (CID 134130757) is 5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide.
What is the SMILES notation for 5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide?
The canonical SMILES for 5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide is Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCN)cc3)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of 5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide?
The InChIKey is PVXYYWORFYROCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O2/c1-18-27(30)22(17-23(33)28(18)31)29(39)35-24-16-20(7-10-25(24)37-14-12-36(2)13-15-37)19-5-8-21(9-6-19)34-26(38)4-3-11-32/h5-10,16-17H,3-4,11-15,32-33H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of 5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide?
5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide has a molecular weight of 553.08 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[4-(4-aminobutanoylamino)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 134130757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).