methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate

C24H32Cl2N8O3 — CID 58767319

IUPACmethyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H32Cl2N8O3/c1-4-14-12-33(22-19(26)30-18(21(28)31-22)24(36)37-3)13(2)11-34(14)15-7-9-32(10-8-15)23(35)16-5-6-17(25)29-20(16)27/h5-6,13-15H,4,7-12H2,1-3H3,(H2,27,29)(H2,28,31)/t13-,14+/m1/s1
InChIKeyVGTWDJFXMZTRNH-KGLIPLIRSA-N
MW551.48 g/mol
LogP2.72
Rot. Bonds5

About methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate

methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate (PubChem CID 58767319) has the molecular formula C24H32Cl2N8O3 and a molecular weight of 551.48 g/mol. Its IUPAC name is methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
PubChem CID58767319
Molecular FormulaC24H32Cl2N8O3
Molecular Weight551.48 g/mol
Exact Mass550.20
IUPAC Namemethyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H32Cl2N8O3/c1-4-14-12-33(22-19(26)30-18(21(28)31-22)24(36)37-3)13(2)11-34(14)15-7-9-32(10-8-15)23(35)16-5-6-17(25)29-20(16)27/h5-6,13-15H,4,7-12H2,1-3H3,(H2,27,29)(H2,28,31)/t13-,14+/m1/s1
InChIKeyVGTWDJFXMZTRNH-KGLIPLIRSA-N
XLogP2.72
TPSA143.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate (CID 58767319) is methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate is CC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?
The InChIKey is VGTWDJFXMZTRNH-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H32Cl2N8O3/c1-4-14-12-33(22-19(26)30-18(21(28)31-22)24(36)37-3)13(2)11-34(14)15-7-9-32(10-8-15)23(35)16-5-6-17(25)29-20(16)27/h5-6,13-15H,4,7-12H2,1-3H3,(H2,27,29)(H2,28,31)/t13-,14+/m1/s1.
What are the key properties of methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?
methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate has a molecular weight of 551.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(2R,5S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate is sourced from PubChem (CID 58767319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).