N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

C27H35N7O4S — CID 24768755

About N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 24768755) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
• PubChem CID: 24768755
• Molecular Formula: C27H35N7O4S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
• SMILES: Cc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(NS(C)(=O)=O)CC3)n2)cccc1-c1cccc(CN)c1
• InChI: InChI=1S/C27H35N7O4S/c1-18-22(7-4-8-24(18)21-6-3-5-20(13-21)14-28)16-30-27-31-17-25(34(35)36)26(32-27)29-15-19-9-11-23(12-10-19)33-39(2,37)38/h3-8,13,17,19,23,33H,9-12,14-16,28H2,1-2H3,(H2,29,30,31,32)
• InChIKey: NYKCQXZKXNTKKS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 165.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?

The IUPAC name of N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (CID 24768755) is N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?

The canonical SMILES for N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is Cc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(NS(C)(=O)=O)CC3)n2)cccc1-c1cccc(CN)c1.

What is the InChIKey of N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?

The InChIKey is NYKCQXZKXNTKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-18-22(7-4-8-24(18)21-6-3-5-20(13-21)14-28)16-30-27-31-17-25(34(35)36)26(32-27)29-15-19-9-11-23(12-10-19)33-39(2,37)38/h3-8,13,17,19,23,33H,9-12,14-16,28H2,1-2H3,(H2,29,30,31,32).

What are the key properties of N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?

N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 553.69 g/mol, XLogP of 3.95, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 24768755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).