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

C26H34N6O4 — CID 5329003

IUPAC1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NC(=O)NC(C)(C)C)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H34N6O4/c1-25(2,3)31-23(33)29-21-13-20-16(14-27-21)11-19(15-9-17(35-7)12-18(10-15)36-8)22(28-20)30-24(34)32-26(4,5)6/h9-14H,1-8H3,(H2,27,29,31,33)(H2,28,30,32,34)
InChIKeyNKKGFYVJHBKKIU-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.15
Rot. Bonds5

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

1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea (PubChem CID 5329003) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea
PubChem CID5329003
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NC(=O)NC(C)(C)C)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H34N6O4/c1-25(2,3)31-23(33)29-21-13-20-16(14-27-21)11-19(15-9-17(35-7)12-18(10-15)36-8)22(28-20)30-24(34)32-26(4,5)6/h9-14H,1-8H3,(H2,27,29,31,33)(H2,28,30,32,34)
InChIKeyNKKGFYVJHBKKIU-UHFFFAOYSA-N
XLogP5.15
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea (CID 5329003) is 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NC(=O)NC(C)(C)C)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea?
The InChIKey is NKKGFYVJHBKKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-25(2,3)31-23(33)29-21-13-20-16(14-27-21)11-19(15-9-17(35-7)12-18(10-15)36-8)22(28-20)30-24(34)32-26(4,5)6/h9-14H,1-8H3,(H2,27,29,31,33)(H2,28,30,32,34).
What are the key properties of 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea?
1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea has a molecular weight of 494.60 g/mol, XLogP of 5.15, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]urea is sourced from PubChem (CID 5329003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).