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

C29H34ClFN6O3 — CID 177322750

IUPACmethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-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)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C29H34ClFN6O3/c1-16(2)25-26(34-19-8-9-20(30)21(31)13-19)32-14-22(35-25)27(38)37-11-10-36(15-29(37,5)6)23-12-17(3)24(18(4)33-23)28(39)40-7/h8-9,12-14,16H,10-11,15H2,1-7H3,(H,32,34)
InChIKeyUIWMJMFYFLXLBT-UHFFFAOYSA-N
MW569.08 g/mol
LogP5.68
Rot. Bonds6

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

methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322750) has the molecular formula C29H34ClFN6O3 and a molecular weight of 569.08 g/mol. Its IUPAC name is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322750
Molecular FormulaC29H34ClFN6O3
Molecular Weight569.08 g/mol
Exact Mass568.24
IUPAC Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-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)n3)C(C)(C)C2)nc1C
InChIInChI=1S/C29H34ClFN6O3/c1-16(2)25-26(34-19-8-9-20(30)21(31)13-19)32-14-22(35-25)27(38)37-11-10-36(15-29(37,5)6)23-12-17(3)24(18(4)33-23)28(39)40-7/h8-9,12-14,16H,10-11,15H2,1-7H3,(H,32,34)
InChIKeyUIWMJMFYFLXLBT-UHFFFAOYSA-N
XLogP5.68
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.08
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-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-propan-2-ylpyrazine-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-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322750) is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-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-propan-2-ylpyrazine-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-propan-2-ylpyrazine-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)n3)C(C)(C)C2)nc1C.
What is the InChIKey of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is UIWMJMFYFLXLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O3/c1-16(2)25-26(34-19-8-9-20(30)21(31)13-19)32-14-22(35-25)27(38)37-11-10-36(15-29(37,5)6)23-12-17(3)24(18(4)33-23)28(39)40-7/h8-9,12-14,16H,10-11,15H2,1-7H3,(H,32,34).
What are the key properties of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 569.08 g/mol, XLogP of 5.68, 6 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-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).