methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C30H36ClFN6O3 — CID 177323007

IUPACmethyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(Nc4ccc(Cl)c(F)c4)c(C(C)(C)C)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C30H36ClFN6O3/c1-17-13-23(34-18(2)24(17)28(40)41-8)37-11-12-38(30(6,7)16-37)27(39)22-15-33-26(25(36-22)29(3,4)5)35-19-9-10-20(31)21(32)14-19/h9-10,13-15H,11-12,16H2,1-8H3,(H,33,35)
InChIKeyFSNYLNKMLLOZCG-UHFFFAOYSA-N
MW583.11 g/mol
LogP5.85
Rot. Bonds5

About methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177323007) has the molecular formula C30H36ClFN6O3 and a molecular weight of 583.11 g/mol. Its IUPAC name is methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177323007
Molecular FormulaC30H36ClFN6O3
Molecular Weight583.11 g/mol
Exact Mass582.25
IUPAC Namemethyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(Nc4ccc(Cl)c(F)c4)c(C(C)(C)C)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C30H36ClFN6O3/c1-17-13-23(34-18(2)24(17)28(40)41-8)37-11-12-38(30(6,7)16-37)27(39)22-15-33-26(25(36-22)29(3,4)5)35-19-9-10-20(31)21(32)14-19/h9-10,13-15H,11-12,16H2,1-8H3,(H,33,35)
InChIKeyFSNYLNKMLLOZCG-UHFFFAOYSA-N
XLogP5.85
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177323007) is methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)cc(N2CCN(C(=O)c3cnc(Nc4ccc(Cl)c(F)c4)c(C(C)(C)C)n3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is FSNYLNKMLLOZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN6O3/c1-17-13-23(34-18(2)24(17)28(40)41-8)37-11-12-38(30(6,7)16-37)27(39)22-15-33-26(25(36-22)29(3,4)5)35-19-9-10-20(31)21(32)14-19/h9-10,13-15H,11-12,16H2,1-8H3,(H,33,35).
What are the key properties of methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 583.11 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[6-tert-butyl-5-(4-chloro-3-fluoroanilino)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177323007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).