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

C27H36N6O3S — CID 110184035

IUPACN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
SMILESCc1cccc(C)c1N1CCN(c2ccc([N+](=O)[O-])c(NCCSCc3ccc(CN(C)C)o3)n2)CC1
InChIInChI=1S/C27H36N6O3S/c1-20-6-5-7-21(2)26(20)32-15-13-31(14-16-32)25-11-10-24(33(34)35)27(29-25)28-12-17-37-19-23-9-8-22(36-23)18-30(3)4/h5-11H,12-19H2,1-4H3,(H,28,29)
InChIKeyISHCIVIRFKZMIK-UHFFFAOYSA-N
MW524.69 g/mol
LogP4.93
Rot. Bonds11

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

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine (PubChem CID 110184035) 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-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
PubChem CID110184035
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
SMILESCc1cccc(C)c1N1CCN(c2ccc([N+](=O)[O-])c(NCCSCc3ccc(CN(C)C)o3)n2)CC1
InChIInChI=1S/C27H36N6O3S/c1-20-6-5-7-21(2)26(20)32-15-13-31(14-16-32)25-11-10-24(33(34)35)27(29-25)28-12-17-37-19-23-9-8-22(36-23)18-30(3)4/h5-11H,12-19H2,1-4H3,(H,28,29)
InChIKeyISHCIVIRFKZMIK-UHFFFAOYSA-N
XLogP4.93
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 110183836
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184031
dimethyl-[[5-[2-[[6-[3-methyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-3-nitro-2-pyridinyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]azanium dichloride
CID 110184018
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-(3-morpholin-4-ylpropyl)-4,6-dinitrobenzene-1,3-diamine
CID 3072508
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine
CID 56990164
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine
CID 110172970
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 110172016
2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate
CID 110173650
N-(2-methylpropyl)-6-morpholin-4-yl-3-nitropyridin-2-amine
CID 83290506
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
1-(4-benzylpiperidin-1-yl)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitroethenamine
CID 70452928

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine (CID 110184035) is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-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-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine is Cc1cccc(C)c1N1CCN(c2ccc([N+](=O)[O-])c(NCCSCc3ccc(CN(C)C)o3)n2)CC1.
What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine?
The InChIKey is ISHCIVIRFKZMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-20-6-5-7-21(2)26(20)32-15-13-31(14-16-32)25-11-10-24(33(34)35)27(29-25)28-12-17-37-19-23-9-8-22(36-23)18-30(3)4/h5-11H,12-19H2,1-4H3,(H,28,29).
What are the key properties of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine?
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(2,6-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-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 110184035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).