N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide

C30H34N8O6S — CID 165113032

About N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide

N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide (PubChem CID 165113032) has the molecular formula C30H34N8O6S and a molecular weight of 634.72 g/mol. Its IUPAC name is N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
• PubChem CID: 165113032
• Molecular Formula: C30H34N8O6S
• Molecular Weight: 634.72 g/mol
• Exact Mass: 634.23
• IUPAC Name: N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
• SMILES: CS(=O)(=O)N(Cc1ccc([N+](=O)[O-])cc1)c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncccn4)CC3)c2c1
• InChI: InChI=1S/C30H34N8O6S/c1-45(41,42)37(20-21-3-7-23(8-4-21)38(39)40)24-17-26-27(33-19-24)18-28(36-13-15-43-16-14-36)35-29(26)44-25-9-5-22(6-10-25)34-30-31-11-2-12-32-30/h2-4,7-8,11-12,17-19,22,25H,5-6,9-10,13-16,20H2,1H3,(H,31,32,34)
• InChIKey: CACSNMSPOPIYCW-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 165.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.72
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide (CID 165113032) is N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide.

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

The canonical SMILES for N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc([N+](=O)[O-])cc1)c1cnc2cc(N3CCOCC3)nc(OC3CCC(Nc4ncccn4)CC3)c2c1.

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

The InChIKey is CACSNMSPOPIYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O6S/c1-45(41,42)37(20-21-3-7-23(8-4-21)38(39)40)24-17-26-27(33-19-24)18-28(36-13-15-43-16-14-36)35-29(26)44-25-9-5-22(6-10-25)34-30-31-11-2-12-32-30/h2-4,7-8,11-12,17-19,22,25H,5-6,9-10,13-16,20H2,1H3,(H,31,32,34).

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

N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide has a molecular weight of 634.72 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-morpholin-4-yl-5-[4-(pyrimidin-2-ylamino)cyclohexyl]oxy-1,6-naphthyridin-3-yl]-N-[(4-nitrophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 165113032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).