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

C26H35N5O4 — CID 5330159

IUPAC1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H35N5O4/c1-26(2,3)31-25(33)30-24-21(17-11-19(34-4)14-20(12-17)35-5)13-18-16-28-23(15-22(18)29-24)27-9-7-6-8-10-32/h11-16,32H,6-10H2,1-5H3,(H,27,28)(H2,29,30,31,33)
InChIKeyPYUIBNGQBBAKFO-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.81
Rot. Bonds10

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

1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea (PubChem CID 5330159) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea
PubChem CID5330159
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H35N5O4/c1-26(2,3)31-25(33)30-24-21(17-11-19(34-4)14-20(12-17)35-5)13-18-16-28-23(15-22(18)29-24)27-9-7-6-8-10-32/h11-16,32H,6-10H2,1-5H3,(H,27,28)(H2,29,30,31,33)
InChIKeyPYUIBNGQBBAKFO-UHFFFAOYSA-N
XLogP4.81
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
1,6-Naphthyridine 24
CID 5330134
6-(3,5-Dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
CID 5328126
1-[2-Amino-6-(3-methoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329128
7-N-[4-(diethylamino)butyl]-3-(3,5-dimethoxyphenyl)-1,6-naphthyridine-2,7-diamine
CID 5330131

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea (CID 5330159) is 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea?
The InChIKey is PYUIBNGQBBAKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-26(2,3)31-25(33)30-24-21(17-11-19(34-4)14-20(12-17)35-5)13-18-16-28-23(15-22(18)29-24)27-9-7-6-8-10-32/h11-16,32H,6-10H2,1-5H3,(H,27,28)(H2,29,30,31,33).
What are the key properties of 1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea?
1-tert-butyl-3-[3-(3,5-dimethoxyphenyl)-7-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea has a molecular weight of 481.60 g/mol, XLogP of 4.81, 10 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-(5-hydroxypentylamino)-1,6-naphthyridin-2-yl]urea is sourced from PubChem (CID 5330159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).