N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide

C29H35N11O5S — CID 165113074

About N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide

N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide (PubChem CID 165113074) has the molecular formula C29H35N11O5S and a molecular weight of 649.74 g/mol. Its IUPAC name is N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide
• PubChem CID: 165113074
• Molecular Formula: C29H35N11O5S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.25
• IUPAC Name: N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide
• SMILES: Cn1c(CN(c2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ncc(C#N)cn5)CC4)c3c2)S(C)(=O)=O)cnc1NO
• InChI: InChI=1S/C29H35N11O5S/c1-38-22(17-34-29(38)37-41)18-40(46(2,42)43)21-11-24-25(31-16-21)12-26(39-7-9-44-10-8-39)36-27(24)45-23-5-3-20(4-6-23)35-28-32-14-19(13-30)15-33-28/h11-12,14-17,20,23,41H,3-10,18H2,1-2H3,(H,34,37)(H,32,33,35)
• InChIKey: OTKJCMCDXNVQBF-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 196.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide (CID 165113074) is N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide is Cn1c(CN(c2cnc3cc(N4CCOCC4)nc(OC4CCC(Nc5ncc(C#N)cn5)CC4)c3c2)S(C)(=O)=O)cnc1NO.

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

The InChIKey is OTKJCMCDXNVQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N11O5S/c1-38-22(17-34-29(38)37-41)18-40(46(2,42)43)21-11-24-25(31-16-21)12-26(39-7-9-44-10-8-39)36-27(24)45-23-5-3-20(4-6-23)35-28-32-14-19(13-30)15-33-28/h11-12,14-17,20,23,41H,3-10,18H2,1-2H3,(H,34,37)(H,32,33,35).

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

N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide has a molecular weight of 649.74 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]-N-[[2-(hydroxyamino)-3-methylimidazol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 165113074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).