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

C28H38N6O4 — CID 5329004

IUPAC1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H38N6O4/c1-28(2,3)33-27(35)32-26-23(19-13-21(36-4)16-22(14-19)37-5)15-20-18-30-25(17-24(20)31-26)29-7-6-8-34-9-11-38-12-10-34/h13-18H,6-12H2,1-5H3,(H,29,30)(H2,31,32,33,35)
InChIKeyQNIMLRHYPMIYSE-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.37
Rot. Bonds9

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

1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea (PubChem CID 5329004) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea
PubChem CID5329004
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H38N6O4/c1-28(2,3)33-27(35)32-26-23(19-13-21(36-4)16-22(14-19)37-5)15-20-18-30-25(17-24(20)31-26)29-7-6-8-34-9-11-38-12-10-34/h13-18H,6-12H2,1-5H3,(H,29,30)(H2,31,32,33,35)
InChIKeyQNIMLRHYPMIYSE-UHFFFAOYSA-N
XLogP4.37
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-((4-(Diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido(2,3-d)pyrimidin-7-yl)-N'-(1,1-dimethylethyl)urea
CID 1401
PD-166866
CID 5328127
N-{2-[(tert-butylcarbamoyl)amino]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl}acetamide
CID 5329001
1,6-Naphthyridine 20
CID 5330130
1,6-Naphthyridine 23
CID 5330133
3-(3,5-dimethoxyphenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine
CID 5330125
1,6-Naphthyridine 17
CID 5330127
1,6-Naphthyridine 24
CID 5330134
7-N-[4-(diethylamino)butyl]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridine-2,7-diamine
CID 5330131
Pyrido[2,3-d]pyrimidine 102
CID 5330166
Pyrido[2,3-d]pyrimidine 103
CID 5330167
Pyrido[2,3-d]pyrimidine 104
CID 5330168

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea (CID 5329004) is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea?
The InChIKey is QNIMLRHYPMIYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-28(2,3)33-27(35)32-26-23(19-13-21(36-4)16-22(14-19)37-5)15-20-18-30-25(17-24(20)31-26)29-7-6-8-34-9-11-38-12-10-34/h13-18H,6-12H2,1-5H3,(H,29,30)(H2,31,32,33,35).
What are the key properties of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea has a molecular weight of 522.65 g/mol, XLogP of 4.37, 9 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-(3-morpholin-4-ylpropylamino)-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5329004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).