N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide

C27H36N6O3S — CID 135372657

IUPACN,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCN(S(C)(=O)=O)CC3)c3cnccc3n2)cc1
InChIInChI=1S/C27H36N6O3S/c1-4-32(5-2)27(34)22-9-7-21(8-10-22)25-19-26(23-20-28-13-11-24(23)30-25)29-12-6-14-31-15-17-33(18-16-31)37(3,35)36/h7-11,13,19-20H,4-6,12,14-18H2,1-3H3,(H,29,30)
InChIKeyIIKGWKDSDIKOBF-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.16
Rot. Bonds10

About N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide

N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide (PubChem CID 135372657) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide
PubChem CID135372657
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC NameN,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCN(S(C)(=O)=O)CC3)c3cnccc3n2)cc1
InChIInChI=1S/C27H36N6O3S/c1-4-32(5-2)27(34)22-9-7-21(8-10-22)25-19-26(23-20-28-13-11-24(23)30-25)29-12-6-14-31-15-17-33(18-16-31)37(3,35)36/h7-11,13,19-20H,4-6,12,14-18H2,1-3H3,(H,29,30)
InChIKeyIIKGWKDSDIKOBF-UHFFFAOYSA-N
XLogP3.16
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide (CID 135372657) is N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide is CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCN(S(C)(=O)=O)CC3)c3cnccc3n2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide?
The InChIKey is IIKGWKDSDIKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-4-32(5-2)27(34)22-9-7-21(8-10-22)25-19-26(23-20-28-13-11-24(23)30-25)29-12-6-14-31-15-17-33(18-16-31)37(3,35)36/h7-11,13,19-20H,4-6,12,14-18H2,1-3H3,(H,29,30).
What are the key properties of N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide?
N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide has a molecular weight of 524.69 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-[3-(4-methylsulfonylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]benzamide is sourced from PubChem (CID 135372657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).