5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine

C21H29F2N7O2 — CID 89493379

IUPAC5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESCN1CCN(CCNc2c([N+](=O)[O-])c(N3CCN(C)CC3)nc3cc(F)cc(F)c23)CC1
InChIInChI=1S/C21H29F2N7O2/c1-26-5-9-28(10-6-26)4-3-24-19-18-16(23)13-15(22)14-17(18)25-21(20(19)30(31)32)29-11-7-27(2)8-12-29/h13-14H,3-12H2,1-2H3,(H,24,25)
InChIKeyYFDHJFJKJSDHQA-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.83
Rot. Bonds6

About 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine

5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine (PubChem CID 89493379) has the molecular formula C21H29F2N7O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
PubChem CID89493379
Molecular FormulaC21H29F2N7O2
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine
SMILESCN1CCN(CCNc2c([N+](=O)[O-])c(N3CCN(C)CC3)nc3cc(F)cc(F)c23)CC1
InChIInChI=1S/C21H29F2N7O2/c1-26-5-9-28(10-6-26)4-3-24-19-18-16(23)13-15(22)14-17(18)25-21(20(19)30(31)32)29-11-7-27(2)8-12-29/h13-14H,3-12H2,1-2H3,(H,24,25)
InChIKeyYFDHJFJKJSDHQA-UHFFFAOYSA-N
XLogP1.83
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The IUPAC name of 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine (CID 89493379) is 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine is CN1CCN(CCNc2c([N+](=O)[O-])c(N3CCN(C)CC3)nc3cc(F)cc(F)c23)CC1.
What is the InChIKey of 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
The InChIKey is YFDHJFJKJSDHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N7O2/c1-26-5-9-28(10-6-26)4-3-24-19-18-16(23)13-15(22)14-17(18)25-21(20(19)30(31)32)29-11-7-27(2)8-12-29/h13-14H,3-12H2,1-2H3,(H,24,25).
What are the key properties of 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine?
5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine has a molecular weight of 449.51 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-(4-methylpiperazin-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 89493379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).