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

C20H30N6O3S — CID 110183836

IUPACN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
SMILESCN(C)Cc1ccc(CSCCNc2nc(N3CCN(C)CC3)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H30N6O3S/c1-23(2)14-16-4-5-17(29-16)15-30-13-8-21-20-18(26(27)28)6-7-19(22-20)25-11-9-24(3)10-12-25/h4-7H,8-15H2,1-3H3,(H,21,22)
InChIKeyFXFFMDAVOCIQGO-UHFFFAOYSA-N
MW434.57 g/mol
LogP2.74
Rot. Bonds10

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

N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine (PubChem CID 110183836) has the molecular formula C20H30N6O3S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
PubChem CID110183836
Molecular FormulaC20H30N6O3S
Molecular Weight434.57 g/mol
Exact Mass434.21
IUPAC NameN-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
SMILESCN(C)Cc1ccc(CSCCNc2nc(N3CCN(C)CC3)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H30N6O3S/c1-23(2)14-16-4-5-17(29-16)15-30-13-8-21-20-18(26(27)28)6-7-19(22-20)25-11-9-24(3)10-12-25/h4-7H,8-15H2,1-3H3,(H,21,22)
InChIKeyFXFFMDAVOCIQGO-UHFFFAOYSA-N
XLogP2.74
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.74
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-(2,6-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184035
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]-3-nitropyridin-2-amine
CID 110184031
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
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
2-[(3-nitro-6-piperidin-1-yl-2-pyridinyl)amino]ethyl acetate
CID 110173650
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
N-(2-methylpropyl)-6-morpholin-4-yl-3-nitropyridin-2-amine
CID 83290506
3-N-[6-(4-methylpiperazin-1-yl)-3-nitro-2-pyridinyl]benzene-1,3-diamine
CID 67995022
3-nitro-6-pyrrolidin-1-yl-N-(2-quinolin-2-ylsulfanylethyl)pyridin-2-amine
CID 110172970
1-[4-[4-[2-[[5-[2-(dimethylamino)ethyl]furan-2-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-yl]piperazin-1-yl]ethanone
CID 57097873
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 21283053
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[12-[[1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethylidene]amino]dodecyl]-2-nitroethanimidamide
CID 54417467

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine?
The IUPAC name of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine (CID 110183836) is N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine is CN(C)Cc1ccc(CSCCNc2nc(N3CCN(C)CC3)ccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine?
The InChIKey is FXFFMDAVOCIQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3S/c1-23(2)14-16-4-5-17(29-16)15-30-13-8-21-20-18(26(27)28)6-7-19(22-20)25-11-9-24(3)10-12-25/h4-7H,8-15H2,1-3H3,(H,21,22).
What are the key properties of N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine?
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine has a molecular weight of 434.57 g/mol, XLogP of 2.74, 10 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-methylpiperazin-1-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 110183836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).