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

C30H42N6O4 — CID 5330134

IUPAC1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H42N6O4/c1-30(2,3)35-29(37)34-28-25(21-15-23(38-4)18-24(16-21)39-5)17-22-20-32-27(19-26(22)33-28)31-9-7-6-8-10-36-11-13-40-14-12-36/h15-20H,6-14H2,1-5H3,(H,31,32)(H2,33,34,35,37)
InChIKeyPGLZJHICUYCCJE-UHFFFAOYSA-N
MW550.70 g/mol
LogP5.15
Rot. Bonds11

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

1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea (PubChem CID 5330134) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea
PubChem CID5330134
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H42N6O4/c1-30(2,3)35-29(37)34-28-25(21-15-23(38-4)18-24(16-21)39-5)17-22-20-32-27(19-26(22)33-28)31-9-7-6-8-10-36-11-13-40-14-12-36/h15-20H,6-14H2,1-5H3,(H,31,32)(H2,33,34,35,37)
InChIKeyPGLZJHICUYCCJE-UHFFFAOYSA-N
XLogP5.15
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.15
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
3-Tert-butyl-1-[3-(3,5-dimethoxyphenyl)-7-{[3-(morpholin-4-yl)propyl]amino}-1,6-naphthyridin-2-yl]urea
CID 5329004
1,6-Naphthyridine 17
CID 5330127
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-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea (CID 5330134) is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea?
The InChIKey is PGLZJHICUYCCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4/c1-30(2,3)35-29(37)34-28-25(21-15-23(38-4)18-24(16-21)39-5)17-22-20-32-27(19-26(22)33-28)31-9-7-6-8-10-36-11-13-40-14-12-36/h15-20H,6-14H2,1-5H3,(H,31,32)(H2,33,34,35,37).
What are the key properties of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea has a molecular weight of 550.70 g/mol, XLogP of 5.15, 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-morpholin-4-ylpentylamino)-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).