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

C28H32ClFN6O4 — CID 177322823

IUPACmethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C28H32ClFN6O4/c1-16-11-23(32-17(2)24(16)27(38)40-6)35-9-10-36(28(3,4)15-35)26(37)21-13-31-25(22(34-21)14-39-5)33-18-7-8-19(29)20(30)12-18/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,31,33)
InChIKeyQFKOQIHDQBSUBH-UHFFFAOYSA-N
MW571.05 g/mol
LogP4.70
Rot. Bonds7

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

methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 177322823) has the molecular formula C28H32ClFN6O4 and a molecular weight of 571.05 g/mol. Its IUPAC name is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)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-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
PubChem CID177322823
Molecular FormulaC28H32ClFN6O4
Molecular Weight571.05 g/mol
Exact Mass570.22
IUPAC Namemethyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
SMILESCOCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C28H32ClFN6O4/c1-16-11-23(32-17(2)24(16)27(38)40-6)35-9-10-36(28(3,4)15-35)26(37)21-13-31-25(22(34-21)14-39-5)33-18-7-8-19(29)20(30)12-18/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,31,33)
InChIKeyQFKOQIHDQBSUBH-UHFFFAOYSA-N
XLogP4.70
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.05
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
Ethyl 5-chloro-6-(4-{[(3,4-difluorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54583974
Methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 155901900
Methyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 22423763
methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate
CID 21300368
2-[[4-[[6-(2-Chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate
CID 58395600
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353262
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353759
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353769

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)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-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 177322823) is methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)OC)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
The InChIKey is QFKOQIHDQBSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O4/c1-16-11-23(32-17(2)24(16)27(38)40-6)35-9-10-36(28(3,4)15-35)26(37)21-13-31-25(22(34-21)14-39-5)33-18-7-8-19(29)20(30)12-18/h7-8,11-13H,9-10,14-15H2,1-6H3,(H,31,33).
What are the key properties of methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?
methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 571.05 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177322823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).