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

C29H36N10O6S — CID 165112999

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

N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide (PubChem CID 165112999) has the molecular formula C29H36N10O6S and a molecular weight of 652.74 g/mol. Its IUPAC name is N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide
• PubChem CID: 165112999
• Molecular Formula: C29H36N10O6S
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.25
• IUPAC Name: N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide
• SMILES: Cn1c(CN(c2cnc3cc(N4CCOCC4)nc(OCC4CCC(Nc5ncccn5)CC4)c3c2)S(C)(=O)=O)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C29H36N10O6S/c1-36-23(17-33-29(36)39(40)41)18-38(46(2,42)43)22-14-24-25(32-16-22)15-26(37-10-12-44-13-11-37)35-27(24)45-19-20-4-6-21(7-5-20)34-28-30-8-3-9-31-28/h3,8-9,14-17,20-21H,4-7,10-13,18-19H2,1-2H3,(H,30,31,34)
• InChIKey: YOLGGJQVDWEINR-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 183.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide (CID 165112999) is N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide.

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

The canonical SMILES for N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide is Cn1c(CN(c2cnc3cc(N4CCOCC4)nc(OCC4CCC(Nc5ncccn5)CC4)c3c2)S(C)(=O)=O)cnc1[N+](=O)[O-].

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

The InChIKey is YOLGGJQVDWEINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O6S/c1-36-23(17-33-29(36)39(40)41)18-38(46(2,42)43)22-14-24-25(32-16-22)15-26(37-10-12-44-13-11-37)35-27(24)45-19-20-4-6-21(7-5-20)34-28-30-8-3-9-31-28/h3,8-9,14-17,20-21H,4-7,10-13,18-19H2,1-2H3,(H,30,31,34).

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

N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide has a molecular weight of 652.74 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methyl-2-nitroimidazol-4-yl)methyl]-N-[7-morpholin-4-yl-5-[[4-(pyrimidin-2-ylamino)cyclohexyl]methoxy]-1,6-naphthyridin-3-yl]methanesulfonamide is sourced from PubChem (CID 165112999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).