1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea

C29H42N6O3 — CID 5330133

About 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea

1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea (PubChem CID 5330133) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea
• PubChem CID: 5330133
• Molecular Formula: C29H42N6O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.33
• IUPAC Name: 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea
• SMILES: CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
• InChI: InChI=1S/C29H42N6O3/c1-8-35(9-2)13-11-10-12-30-26-18-25-21(19-31-26)16-24(20-14-22(37-6)17-23(15-20)38-7)27(32-25)33-28(36)34-29(3,4)5/h14-19H,8-13H2,1-7H3,(H,30,31)(H2,32,33,34,36)
• InChIKey: YMKCMNJQFGEWCA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea?

The IUPAC name of 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea (CID 5330133) is 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea.

What is the SMILES notation for 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea?

The canonical SMILES for 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea is CCN(CC)CCCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1.

What is the InChIKey of 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea?

The InChIKey is YMKCMNJQFGEWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-8-35(9-2)13-11-10-12-30-26-18-25-21(19-31-26)16-24(20-14-22(37-6)17-23(15-20)38-7)27(32-25)33-28(36)34-29(3,4)5/h14-19H,8-13H2,1-7H3,(H,30,31)(H2,32,33,34,36).

What are the key properties of 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea?

1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea has a molecular weight of 522.69 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[7-[4-(diethylamino)butylamino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).