4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine

C20H19ClFN7O3 — CID 171407889

IUPAC4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(N2CC(C)(C)c3nc(Cl)c(C)cc32)n1
InChIInChI=1S/C20H19ClFN7O3/c1-10-5-14-16(26-17(10)21)20(2,3)8-28(14)19-24-9-23-18(27-19)25-12-7-13(29(30)31)11(22)6-15(12)32-4/h5-7,9H,8H2,1-4H3,(H,23,24,25,27)
InChIKeyYNGVSUHVGZYCQG-UHFFFAOYSA-N
MW459.87 g/mol
LogP4.46
Rot. Bonds5

About 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine

4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine (PubChem CID 171407889) has the molecular formula C20H19ClFN7O3 and a molecular weight of 459.87 g/mol. Its IUPAC name is 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine
PubChem CID171407889
Molecular FormulaC20H19ClFN7O3
Molecular Weight459.87 g/mol
Exact Mass459.12
IUPAC Name4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(N2CC(C)(C)c3nc(Cl)c(C)cc32)n1
InChIInChI=1S/C20H19ClFN7O3/c1-10-5-14-16(26-17(10)21)20(2,3)8-28(14)19-24-9-23-18(27-19)25-12-7-13(29(30)31)11(22)6-15(12)32-4/h5-7,9H,8H2,1-4H3,(H,23,24,25,27)
InChIKeyYNGVSUHVGZYCQG-UHFFFAOYSA-N
XLogP4.46
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

4-(6-chloro-5-fluoro-3,3-dimethyl-2H-indol-1-yl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-1,3,5-triazin-2-amine
CID 175505568
N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine
CID 162728709
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
CID 163918666
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
CID 118912969
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane
CID 165087595
5-fluoro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 118351897
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile
CID 129226138
N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-(1,2-oxazolidin-2-yl)pyrimidin-4-amine
CID 171554055

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine (CID 171407889) is 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(N2CC(C)(C)c3nc(Cl)c(C)cc32)n1.
What is the InChIKey of 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine?
The InChIKey is YNGVSUHVGZYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN7O3/c1-10-5-14-16(26-17(10)21)20(2,3)8-28(14)19-24-9-23-18(27-19)25-12-7-13(29(30)31)11(22)6-15(12)32-4/h5-7,9H,8H2,1-4H3,(H,23,24,25,27).
What are the key properties of 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine?
4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine has a molecular weight of 459.87 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 171407889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).