methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

C23H27N7O2 — CID 67177523

IUPACmethyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Nc4ccccc4)c(C)c3C)C[C@H]2C)cn1
InChIInChI=1S/C23H27N7O2/c1-15-14-29(10-11-30(15)20-13-24-19(12-25-20)23(31)32-4)22-17(3)16(2)21(27-28-22)26-18-8-6-5-7-9-18/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,26,27)/t15-/m1/s1
InChIKeyNLJMCJNUWCYNEP-OAHLLOKOSA-N
MW433.52 g/mol
LogP3.13
Rot. Bonds5

About methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 67177523) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID67177523
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Namemethyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Nc4ccccc4)c(C)c3C)C[C@H]2C)cn1
InChIInChI=1S/C23H27N7O2/c1-15-14-29(10-11-30(15)20-13-24-19(12-25-20)23(31)32-4)22-17(3)16(2)21(27-28-22)26-18-8-6-5-7-9-18/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,26,27)/t15-/m1/s1
InChIKeyNLJMCJNUWCYNEP-OAHLLOKOSA-N
XLogP3.13
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 67177523) is methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(Nc4ccccc4)c(C)c3C)C[C@H]2C)cn1.
What is the InChIKey of methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is NLJMCJNUWCYNEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15-14-29(10-11-30(15)20-13-24-19(12-25-20)23(31)32-4)22-17(3)16(2)21(27-28-22)26-18-8-6-5-7-9-18/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,26,27)/t15-/m1/s1.
What are the key properties of methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-4-(6-anilino-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 67177523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).