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

C27H30ClFN6O3 — CID 177322921

IUPACmethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-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)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C27H30ClFN6O3/c1-15-11-22(32-16(2)23(15)26(37)38-6)34-9-10-35(27(4,5)14-34)25(36)21-13-30-24(17(3)31-21)33-18-7-8-19(28)20(29)12-18/h7-8,11-13H,9-10,14H2,1-6H3,(H,30,33)
InChIKeyPKAMABAUWWNCOD-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.86
Rot. Bonds5

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

methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322921) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322921
Molecular FormulaC27H30ClFN6O3
Molecular Weight541.03 g/mol
Exact Mass540.21
IUPAC Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-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)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C27H30ClFN6O3/c1-15-11-22(32-16(2)23(15)26(37)38-6)34-9-10-35(27(4,5)14-34)25(36)21-13-30-24(17(3)31-21)33-18-7-8-19(28)20(29)12-18/h7-8,11-13H,9-10,14H2,1-6H3,(H,30,33)
InChIKeyPKAMABAUWWNCOD-UHFFFAOYSA-N
XLogP4.86
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Methyl 4-(2-{5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)pyridine-2-carboxylate
CID 470759
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-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
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
Methyl 2-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988208
Ethyl 5-chloro-6-(4-{[(4-fluorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751708
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
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-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-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322921) is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-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-methylpyrazine-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-methylpyrazine-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)n3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is PKAMABAUWWNCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-15-11-22(32-16(2)23(15)26(37)38-6)34-9-10-35(27(4,5)14-34)25(36)21-13-30-24(17(3)31-21)33-18-7-8-19(28)20(29)12-18/h7-8,11-13H,9-10,14H2,1-6H3,(H,30,33).
What are the key properties of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 4.86, 5 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-methylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).