1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea

C27H37N7O3 — CID 5330126

IUPAC1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C27H37N7O3/c1-5-28-27(35)32-26-23(19-13-21(36-3)16-22(14-19)37-4)15-20-18-30-25(17-24(20)31-26)29-7-6-8-34-11-9-33(2)10-12-34/h13-18H,5-12H2,1-4H3,(H,29,30)(H2,28,31,32,35)
InChIKeyKZMWAICISUWYLE-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.50
Rot. Bonds10

About 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea

1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea (PubChem CID 5330126) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
PubChem CID5330126
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Name1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C27H37N7O3/c1-5-28-27(35)32-26-23(19-13-21(36-3)16-22(14-19)37-4)15-20-18-30-25(17-24(20)31-26)29-7-6-8-34-11-9-33(2)10-12-34/h13-18H,5-12H2,1-4H3,(H,29,30)(H2,28,31,32,35)
InChIKeyKZMWAICISUWYLE-UHFFFAOYSA-N
XLogP3.50
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The IUPAC name of 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea (CID 5330126) is 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(NCCCN3CCN(C)CC3)ncc2cc1-c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
The InChIKey is KZMWAICISUWYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-5-28-27(35)32-26-23(19-13-21(36-3)16-22(14-19)37-4)15-20-18-30-25(17-24(20)31-26)29-7-6-8-34-11-9-33(2)10-12-34/h13-18H,5-12H2,1-4H3,(H,29,30)(H2,28,31,32,35).
What are the key properties of 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea?
1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea has a molecular weight of 507.64 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethoxyphenyl)-7-[3-(4-methylpiperazin-1-yl)propylamino]-1,6-naphthyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 5330126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).