N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine

C27H36N6O3S — CID 110184031

About N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine (PubChem CID 110184031) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
• PubChem CID: 110184031
• Molecular Formula: C27H36N6O3S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.26
• IUPAC Name: N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
• SMILES: Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])c(NCCSCc4ccc(CN(C)C)o4)n3)CC2)cc1C
• InChI: InChI=1S/C27H36N6O3S/c1-20-5-6-22(17-21(20)2)31-12-14-32(15-13-31)26-10-9-25(33(34)35)27(29-26)28-11-16-37-19-24-8-7-23(36-24)18-30(3)4/h5-10,17H,11-16,18-19H2,1-4H3,(H,28,29)
• InChIKey: VLZDBWZTZAIMCX-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 90.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine?

The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine (CID 110184031) is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine.

What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine?

The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine is Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])c(NCCSCc4ccc(CN(C)C)o4)n3)CC2)cc1C.

What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine?

The InChIKey is VLZDBWZTZAIMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-20-5-6-22(17-21(20)2)31-12-14-32(15-13-31)26-10-9-25(33(34)35)27(29-26)28-11-16-37-19-24-8-7-23(36-24)18-30(3)4/h5-10,17H,11-16,18-19H2,1-4H3,(H,28,29).

What are the key properties of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine?

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine has a molecular weight of 524.69 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 110184031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).