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

C30H36ClFN6O3 — CID 177322996

IUPACmethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)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(CC(C)C)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C30H36ClFN6O3/c1-17(2)12-23-27(35-20-8-9-21(31)22(32)14-20)33-15-24(36-23)28(39)38-11-10-37(16-30(38,5)6)25-13-18(3)26(19(4)34-25)29(40)41-7/h8-9,13-15,17H,10-12,16H2,1-7H3,(H,33,35)
InChIKeyBILHWYLYGAWCRU-UHFFFAOYSA-N
MW583.11 g/mol
LogP5.75
Rot. Bonds7

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

methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322996) has the molecular formula C30H36ClFN6O3 and a molecular weight of 583.11 g/mol. Its IUPAC name is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322996
Molecular FormulaC30H36ClFN6O3
Molecular Weight583.11 g/mol
Exact Mass582.25
IUPAC Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)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(CC(C)C)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C30H36ClFN6O3/c1-17(2)12-23-27(35-20-8-9-21(31)22(32)14-20)33-15-24(36-23)28(39)38-11-10-37(16-30(38,5)6)25-13-18(3)26(19(4)34-25)29(40)41-7/h8-9,13-15,17H,10-12,16H2,1-7H3,(H,33,35)
InChIKeyBILHWYLYGAWCRU-UHFFFAOYSA-N
XLogP5.75
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
Ethyl 5-chloro-6-(4-{[(2-isopropylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751995
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999
Ethyl 5-chloro-6-(4-{[(4-isopropylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54579996
Isopropyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54580185
Ethyl 5-chloro-6-(4-{[(3,4-difluorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54583974
Methyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54585098
Methyl 2-(1-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-3-YL)pyridine-3-carboxylate
CID 22423798

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322996) is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)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(CC(C)C)n3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is BILHWYLYGAWCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN6O3/c1-17(2)12-23-27(35-20-8-9-21(31)22(32)14-20)33-15-24(36-23)28(39)38-11-10-37(16-30(38,5)6)25-13-18(3)26(19(4)34-25)29(40)41-7/h8-9,13-15,17H,10-12,16H2,1-7H3,(H,33,35).
What are the key properties of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 583.11 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(2-methylpropyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).