1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea

C21H24FN5O2 — CID 118014445

IUPAC1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NCCOC)c(F)cc3C)cc2cn1
InChIInChI=1S/C21H24FN5O2/c1-12-7-17(22)19(27-21(28)24-5-6-29-4)9-15(12)16-8-14-11-25-20(23-3)10-18(14)26-13(16)2/h7-11H,5-6H2,1-4H3,(H,23,25)(H2,24,27,28)
InChIKeySLNSCKQZFYACEC-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.86
Rot. Bonds6

About 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea

1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea (PubChem CID 118014445) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea
PubChem CID118014445
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea
SMILESCNc1cc2nc(C)c(-c3cc(NC(=O)NCCOC)c(F)cc3C)cc2cn1
InChIInChI=1S/C21H24FN5O2/c1-12-7-17(22)19(27-21(28)24-5-6-29-4)9-15(12)16-8-14-11-25-20(23-3)10-18(14)26-13(16)2/h7-11H,5-6H2,1-4H3,(H,23,25)(H2,24,27,28)
InChIKeySLNSCKQZFYACEC-UHFFFAOYSA-N
XLogP3.86
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea (CID 118014445) is 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea is CNc1cc2nc(C)c(-c3cc(NC(=O)NCCOC)c(F)cc3C)cc2cn1.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea?
The InChIKey is SLNSCKQZFYACEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-12-7-17(22)19(27-21(28)24-5-6-29-4)9-15(12)16-8-14-11-25-20(23-3)10-18(14)26-13(16)2/h7-11H,5-6H2,1-4H3,(H,23,25)(H2,24,27,28).
What are the key properties of 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea?
1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea has a molecular weight of 397.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 118014445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).