4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine

C26H27FN8O3S — CID 175194620

IUPAC4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1cc(-n2c(SC)nnc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C26H27FN8O3S/c1-32-10-12-33(13-11-32)21-16-23(38-2)20(15-22(21)35(36)37)29-24-14-19(8-9-28-24)34-25(30-31-26(34)39-3)17-4-6-18(27)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,28,29)
InChIKeyWRHHXJFLDSFKHF-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.60
Rot. Bonds8

About 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine

4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine (PubChem CID 175194620) has the molecular formula C26H27FN8O3S and a molecular weight of 550.62 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine
PubChem CID175194620
Molecular FormulaC26H27FN8O3S
Molecular Weight550.62 g/mol
Exact Mass550.19
IUPAC Name4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1cc(-n2c(SC)nnc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C26H27FN8O3S/c1-32-10-12-33(13-11-32)21-16-23(38-2)20(15-22(21)35(36)37)29-24-14-19(8-9-28-24)34-25(30-31-26(34)39-3)17-4-6-18(27)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,28,29)
InChIKeyWRHHXJFLDSFKHF-UHFFFAOYSA-N
XLogP4.60
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxy-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
CID 162512900
1-N-[4-[3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-yl]-2-pyridinyl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 162512883
4-(5-fluoro-1-methylbenzimidazol-2-yl)-N-[2-methoxy-4-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
CID 178090152
1-(4-fluoro-5-methoxy-2-nitrophenyl)-4-pyridin-4-ylpiperazine
CID 75426080
4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 126667085
[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
CID 175226389
N-[5-[[4-[3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 169287099
6-fluoro-1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]indole-3-carbaldehyde
CID 175394658
N-[5-[[4-[2-(4-fluorophenyl)imidazol-1-yl]-2-pyridinyl]amino]-4-methoxy-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
CID 162512903
N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine
CID 174141024
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089
4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
CID 164820900

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine?
The IUPAC name of 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine (CID 175194620) is 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine?
The canonical SMILES for 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine is COc1cc(N2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1cc(-n2c(SC)nnc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine?
The InChIKey is WRHHXJFLDSFKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O3S/c1-32-10-12-33(13-11-32)21-16-23(38-2)20(15-22(21)35(36)37)29-24-14-19(8-9-28-24)34-25(30-31-26(34)39-3)17-4-6-18(27)7-5-17/h4-9,14-16H,10-13H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine?
4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine has a molecular weight of 550.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyridin-2-amine is sourced from PubChem (CID 175194620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).