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

C26H34N6O3S — CID 135372285

IUPACN,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCN3CCN(S(C)(=O)=O)CC3)c3cnccc3n2)cc1
InChIInChI=1S/C26H34N6O3S/c1-4-31(5-2)26(33)21-8-6-20(7-9-21)24-18-25(22-19-27-11-10-23(22)29-24)28-12-13-30-14-16-32(17-15-30)36(3,34)35/h6-11,18-19H,4-5,12-17H2,1-3H3,(H,28,29)
InChIKeyQCFVSEGMKJDWOC-UHFFFAOYSA-N
MW510.66 g/mol
LogP2.77
Rot. Bonds9

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

N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide (PubChem CID 135372285) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide
PubChem CID135372285
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC NameN,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NCCN3CCN(S(C)(=O)=O)CC3)c3cnccc3n2)cc1
InChIInChI=1S/C26H34N6O3S/c1-4-31(5-2)26(33)21-8-6-20(7-9-21)24-18-25(22-19-27-11-10-23(22)29-24)28-12-13-30-14-16-32(17-15-30)36(3,34)35/h6-11,18-19H,4-5,12-17H2,1-3H3,(H,28,29)
InChIKeyQCFVSEGMKJDWOC-UHFFFAOYSA-N
XLogP2.77
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide (CID 135372285) is N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide is CCN(CC)C(=O)c1ccc(-c2cc(NCCN3CCN(S(C)(=O)=O)CC3)c3cnccc3n2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide?
The InChIKey is QCFVSEGMKJDWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-4-31(5-2)26(33)21-8-6-20(7-9-21)24-18-25(22-19-27-11-10-23(22)29-24)28-12-13-30-14-16-32(17-15-30)36(3,34)35/h6-11,18-19H,4-5,12-17H2,1-3H3,(H,28,29).
What are the key properties of N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide?
N,N-diethyl-4-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide has a molecular weight of 510.66 g/mol, XLogP of 2.77, 9 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-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1,6-naphthyridin-2-yl]benzamide is sourced from PubChem (CID 135372285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).