1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

C23H27FN6O3 — CID 69298833

About 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69298833) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 69298833
• Molecular Formula: C23H27FN6O3
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.21
• IUPAC Name: 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CNc1ncc2cc(-c3ccc(F)c(NC(=O)NC4CCCCC4)c3)c(=O)n(CCO)c2n1
• InChI: InChI=1S/C23H27FN6O3/c1-25-22-26-13-15-11-17(21(32)30(9-10-31)20(15)29-22)14-7-8-18(24)19(12-14)28-23(33)27-16-5-3-2-4-6-16/h7-8,11-13,16,31H,2-6,9-10H2,1H3,(H,25,26,29)(H2,27,28,33)
• InChIKey: LKJJIHVUZIEEDN-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 121.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69298833) is 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3ccc(F)c(NC(=O)NC4CCCCC4)c3)c(=O)n(CCO)c2n1.

What is the InChIKey of 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is LKJJIHVUZIEEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-25-22-26-13-15-11-17(21(32)30(9-10-31)20(15)29-22)14-7-8-18(24)19(12-14)28-23(33)27-16-5-3-2-4-6-16/h7-8,11-13,16,31H,2-6,9-10H2,1H3,(H,25,26,29)(H2,27,28,33).

What are the key properties of 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 454.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[2-fluoro-5-[8-(2-hydroxyethyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69298833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).