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

C33H44N12O6S — CID 165113161

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

N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 165113161) has the molecular formula C33H44N12O6S and a molecular weight of 736.86 g/mol. Its IUPAC name is N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide
• PubChem CID: 165113161
• Molecular Formula: C33H44N12O6S
• Molecular Weight: 736.86 g/mol
• Exact Mass: 736.32
• IUPAC Name: N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide
• SMILES: CN1CCN(c2cnc(NC3CCC(Oc4nc(N5CCOCC5)cc5ncc(N(Cc6cnn(C)c6[N+](=O)[O-])S(C)(=O)=O)cc45)CC3)nc2)CC1
• InChI: InChI=1S/C33H44N12O6S/c1-40-8-10-42(11-9-40)26-20-35-33(36-21-26)38-24-4-6-27(7-5-24)51-31-28-16-25(19-34-29(28)17-30(39-31)43-12-14-50-15-13-43)44(52(3,48)49)22-23-18-37-41(2)32(23)45(46)47/h16-21,24,27H,4-15,22H2,1-3H3,(H,35,36,38)
• InChIKey: KFGGTKIPIFAJAL-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 190.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.86
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide?

The IUPAC name of N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide (CID 165113161) is N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide.

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

The canonical SMILES for N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide is CN1CCN(c2cnc(NC3CCC(Oc4nc(N5CCOCC5)cc5ncc(N(Cc6cnn(C)c6[N+](=O)[O-])S(C)(=O)=O)cc45)CC3)nc2)CC1.

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

The InChIKey is KFGGTKIPIFAJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N12O6S/c1-40-8-10-42(11-9-40)26-20-35-33(36-21-26)38-24-4-6-27(7-5-24)51-31-28-16-25(19-34-29(28)17-30(39-31)43-12-14-50-15-13-43)44(52(3,48)49)22-23-18-37-41(2)32(23)45(46)47/h16-21,24,27H,4-15,22H2,1-3H3,(H,35,36,38).

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

N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 736.86 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methyl-5-nitropyrazol-4-yl)methyl]-N-[5-[4-[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]cyclohexyl]oxy-7-morpholin-4-yl-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 165113161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).