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

C31H45N7O3 — CID 5330135

IUPAC1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H45N7O3/c1-31(2,3)36-30(39)35-29-26(22-16-24(40-5)19-25(17-22)41-6)18-23-21-33-28(20-27(23)34-29)32-10-8-7-9-11-38-14-12-37(4)13-15-38/h16-21H,7-15H2,1-6H3,(H,32,33)(H2,34,35,36,39)
InChIKeyLUPSYDSJDYGOGY-UHFFFAOYSA-N
MW563.75 g/mol
LogP5.06
Rot. Bonds11

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

1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea (PubChem CID 5330135) has the molecular formula C31H45N7O3 and a molecular weight of 563.75 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea
PubChem CID5330135
Molecular FormulaC31H45N7O3
Molecular Weight563.75 g/mol
Exact Mass563.36
IUPAC Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H45N7O3/c1-31(2,3)36-30(39)35-29-26(22-16-24(40-5)19-25(17-22)41-6)18-23-21-33-28(20-27(23)34-29)32-10-8-7-9-11-38-14-12-37(4)13-15-38/h16-21H,7-15H2,1-6H3,(H,32,33)(H2,34,35,36,39)
InChIKeyLUPSYDSJDYGOGY-UHFFFAOYSA-N
XLogP5.06
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea 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-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea (CID 5330135) is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCN(C)CC4)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea?
The InChIKey is LUPSYDSJDYGOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O3/c1-31(2,3)36-30(39)35-29-26(22-16-24(40-5)19-25(17-22)41-6)18-23-21-33-28(20-27(23)34-29)32-10-8-7-9-11-38-14-12-37(4)13-15-38/h16-21H,7-15H2,1-6H3,(H,32,33)(H2,34,35,36,39).
What are the key properties of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea has a molecular weight of 563.75 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-[5-(4-methylpiperazin-1-yl)pentylamino]-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).