1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea

C25H31Cl2N7O — CID 5330143

IUPAC1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H31Cl2N7O/c1-3-28-25(35)32-24-18(23-19(26)6-4-7-20(23)27)14-17-16-30-22(15-21(17)31-24)29-8-5-9-34-12-10-33(2)11-13-34/h4,6-7,14-16H,3,5,8-13H2,1-2H3,(H,29,30)(H2,28,31,32,35)
InChIKeyWQZLHIFJXAIOQL-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.79
Rot. Bonds8

About 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea

1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea (PubChem CID 5330143) has the molecular formula C25H31Cl2N7O and a molecular weight of 516.48 g/mol. Its IUPAC name is 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
PubChem CID5330143
Molecular FormulaC25H31Cl2N7O
Molecular Weight516.48 g/mol
Exact Mass515.20
IUPAC Name1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H31Cl2N7O/c1-3-28-25(35)32-24-18(23-19(26)6-4-7-20(23)27)14-17-16-30-22(15-21(17)31-24)29-8-5-9-34-12-10-33(2)11-13-34/h4,6-7,14-16H,3,5,8-13H2,1-2H3,(H,29,30)(H2,28,31,32,35)
InChIKeyWQZLHIFJXAIOQL-UHFFFAOYSA-N
XLogP4.79
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The IUPAC name of 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea (CID 5330143) is 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The InChIKey is WQZLHIFJXAIOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N7O/c1-3-28-25(35)32-24-18(23-19(26)6-4-7-20(23)27)14-17-16-30-22(15-21(17)31-24)29-8-5-9-34-12-10-33(2)11-13-34/h4,6-7,14-16H,3,5,8-13H2,1-2H3,(H,29,30)(H2,28,31,32,35).
What are the key properties of 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea has a molecular weight of 516.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dichlorophenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 5330143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).