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

C24H31N5O4 — CID 5330157

IUPAC1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H31N5O4/c1-24(2,3)29-23(31)28-22-19(15-9-17(32-4)12-18(10-15)33-5)11-16-14-26-21(13-20(16)27-22)25-7-6-8-30/h9-14,30H,6-8H2,1-5H3,(H,25,26)(H2,27,28,29,31)
InChIKeyJAYZLGOACZERIJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.03
Rot. Bonds8

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

1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea (PubChem CID 5330157) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea
PubChem CID5330157
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H31N5O4/c1-24(2,3)29-23(31)28-22-19(15-9-17(32-4)12-18(10-15)33-5)11-16-14-26-21(13-20(16)27-22)25-7-6-8-30/h9-14,30H,6-8H2,1-5H3,(H,25,26)(H2,27,28,29,31)
InChIKeyJAYZLGOACZERIJ-UHFFFAOYSA-N
XLogP4.03
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-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-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea (CID 5330157) is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea?
The InChIKey is JAYZLGOACZERIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-24(2,3)29-23(31)28-22-19(15-9-17(32-4)12-18(10-15)33-5)11-16-14-26-21(13-20(16)27-22)25-7-6-8-30/h9-14,30H,6-8H2,1-5H3,(H,25,26)(H2,27,28,29,31).
What are the key properties of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea has a molecular weight of 453.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-hydroxypropylamino)-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).