[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

C29H40N8O6S — CID 175781293

About [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide

[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 175781293) has the molecular formula C29H40N8O6S and a molecular weight of 628.76 g/mol. Its IUPAC name is [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• PubChem CID: 175781293
• Molecular Formula: C29H40N8O6S
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.28
• IUPAC Name: [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• SMILES: NS(=O)(=O)Cc1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(OCCN5CCOCC5)cn4)CC3)c2c1
• InChI: InChI=1S/C29H40N8O6S/c30-44(38,39)20-21-15-25-26(31-17-21)16-27(37-8-12-41-13-9-37)35-28(25)43-23-3-1-22(2-4-23)34-29-32-18-24(19-33-29)42-14-7-36-5-10-40-11-6-36/h15-19,22-23H,1-14,20H2,(H2,30,38,39)(H,32,33,34)
• InChIKey: LLRIHGNZOOTVDI-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 167.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The IUPAC name of [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (CID 175781293) is [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

What is the SMILES notation for [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The canonical SMILES for [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is NS(=O)(=O)Cc1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(OCCN5CCOCC5)cn4)CC3)c2c1.

What is the InChIKey of [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

The InChIKey is LLRIHGNZOOTVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O6S/c30-44(38,39)20-21-15-25-26(31-17-21)16-27(37-8-12-41-13-9-37)35-28(25)43-23-3-1-22(2-4-23)34-29-32-18-24(19-33-29)42-14-7-36-5-10-40-11-6-36/h15-19,22-23H,1-14,20H2,(H2,30,38,39)(H,32,33,34).

What are the key properties of [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide?

[7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 628.76 g/mol, XLogP of 1.56, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [7-morpholin-4-yl-5-[4-[[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 175781293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).