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

C28H34FN5O3 — CID 69297373

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

1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea (PubChem CID 69297373) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea
• PubChem CID: 69297373
• Molecular Formula: C28H34FN5O3
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.26
• IUPAC Name: 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea
• SMILES: CNc1cc2c(cn1)cc(-c1cc(NC(=O)NC3CCCCC3)c(F)cc1C)c(=O)n2C1CC[C@@H](O)C1
• InChI: InChI=1S/C28H34FN5O3/c1-16-10-23(29)24(33-28(37)32-18-6-4-3-5-7-18)13-21(16)22-11-17-15-31-26(30-2)14-25(17)34(27(22)36)19-8-9-20(35)12-19/h10-11,13-15,18-20,35H,3-9,12H2,1-2H3,(H,30,31)(H2,32,33,37)/t19?,20-/m1/s1
• InChIKey: GTYLEMAKVAPEHM-GFOWMXPYSA-N
• XLogP: 5.09
• TPSA: 108.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea?

The IUPAC name of 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea (CID 69297373) is 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea?

The canonical SMILES for 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea is CNc1cc2c(cn1)cc(-c1cc(NC(=O)NC3CCCCC3)c(F)cc1C)c(=O)n2C1CC[C@@H](O)C1.

What is the InChIKey of 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea?

The InChIKey is GTYLEMAKVAPEHM-GFOWMXPYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-16-10-23(29)24(33-28(37)32-18-6-4-3-5-7-18)13-21(16)22-11-17-15-31-26(30-2)14-25(17)34(27(22)36)19-8-9-20(35)12-19/h10-11,13-15,18-20,35H,3-9,12H2,1-2H3,(H,30,31)(H2,32,33,37)/t19?,20-/m1/s1.

What are the key properties of 1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea?

1-cyclohexyl-3-[2-fluoro-5-[1-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea has a molecular weight of 507.61 g/mol, XLogP of 5.09, 5 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-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-4-methylphenyl]urea is sourced from PubChem (CID 69297373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).