1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea

C25H30FN5O3 — CID 69036452

IUPAC1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)NC3CCCCC3)c1)c(=O)n2C(C)CO
InChIInChI=1S/C25H30FN5O3/c1-15(14-32)31-22-12-23(27-2)28-13-17(22)10-19(24(31)33)16-8-9-20(26)21(11-16)30-25(34)29-18-6-4-3-5-7-18/h8-13,15,18,32H,3-7,14H2,1-2H3,(H,27,28)(H2,29,30,34)
InChIKeyYTKHVMFGYFSKMV-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.25
Rot. Bonds6

About 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea

1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 69036452) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
PubChem CID69036452
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)NC3CCCCC3)c1)c(=O)n2C(C)CO
InChIInChI=1S/C25H30FN5O3/c1-15(14-32)31-22-12-23(27-2)28-13-17(22)10-19(24(31)33)16-8-9-20(26)21(11-16)30-25(34)29-18-6-4-3-5-7-18/h8-13,15,18,32H,3-7,14H2,1-2H3,(H,27,28)(H2,29,30,34)
InChIKeyYTKHVMFGYFSKMV-UHFFFAOYSA-N
XLogP4.25
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea (CID 69036452) is 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is CNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)NC3CCCCC3)c1)c(=O)n2C(C)CO.
What is the InChIKey of 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
The InChIKey is YTKHVMFGYFSKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-15(14-32)31-22-12-23(27-2)28-13-17(22)10-19(24(31)33)16-8-9-20(26)21(11-16)30-25(34)29-18-6-4-3-5-7-18/h8-13,15,18,32H,3-7,14H2,1-2H3,(H,27,28)(H2,29,30,34).
What are the key properties of 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea?
1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea has a molecular weight of 467.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-fluoro-5-[1-(1-hydroxypropan-2-yl)-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]phenyl]urea is sourced from PubChem (CID 69036452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).