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

C27H37N9O4S — CID 165113388

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

N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 165113388) has the molecular formula C27H37N9O4S and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• PubChem CID: 165113388
• Molecular Formula: C27H37N9O4S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.27
• IUPAC Name: N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(N5CCNCC5)cn4)CC3)c2c1
• InChI: InChI=1S/C27H37N9O4S/c1-41(37,38)34-20-14-23-24(29-16-20)15-25(36-10-12-39-13-11-36)33-26(23)40-22-4-2-19(3-5-22)32-27-30-17-21(18-31-27)35-8-6-28-7-9-35/h14-19,22,28,34H,2-13H2,1H3,(H,30,31,32)
• InChIKey: CQXMMVMGVPHZBM-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 146.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide (CID 165113388) is N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide.

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

The canonical SMILES for N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncc(N5CCNCC5)cn4)CC3)c2c1.

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

The InChIKey is CQXMMVMGVPHZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O4S/c1-41(37,38)34-20-14-23-24(29-16-20)15-25(36-10-12-39-13-11-36)33-26(23)40-22-4-2-19(3-5-22)32-27-30-17-21(18-31-27)35-8-6-28-7-9-35/h14-19,22,28,34H,2-13H2,1H3,(H,30,31,32).

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

N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 583.72 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-morpholin-4-yl-5-[4-[(5-piperazin-1-ylpyrimidin-2-yl)amino]cyclohexyl]oxy-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 165113388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).