1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea

C25H32FN5O2 — CID 122177478

IUPAC1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)cc2cnc(NC)cc21
InChIInChI=1S/C25H32FN5O2/c1-7-31-21-13-22(27-6)29-14-16(21)11-18(23(31)32)17-12-20(19(26)10-15(17)2)30-24(33)28-9-8-25(3,4)5/h10-14H,7-9H2,1-6H3,(H,27,29)(H2,28,30,33)
InChIKeyRWHKUOWZHDGYHC-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.13
Rot. Bonds6

About 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea

1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea (PubChem CID 122177478) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
PubChem CID122177478
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)cc2cnc(NC)cc21
InChIInChI=1S/C25H32FN5O2/c1-7-31-21-13-22(27-6)29-14-16(21)11-18(23(31)32)17-12-20(19(26)10-15(17)2)30-24(33)28-9-8-25(3,4)5/h10-14H,7-9H2,1-6H3,(H,27,29)(H2,28,30,33)
InChIKeyRWHKUOWZHDGYHC-UHFFFAOYSA-N
XLogP5.13
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea (CID 122177478) is 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea is CCn1c(=O)c(-c2cc(NC(=O)NCCC(C)(C)C)c(F)cc2C)cc2cnc(NC)cc21.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?
The InChIKey is RWHKUOWZHDGYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-7-31-21-13-22(27-6)29-14-16(21)11-18(23(31)32)17-12-20(19(26)10-15(17)2)30-24(33)28-9-8-25(3,4)5/h10-14H,7-9H2,1-6H3,(H,27,29)(H2,28,30,33).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?
1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea has a molecular weight of 453.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea is sourced from PubChem (CID 122177478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).