methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

C23H27N7O2 — CID 59191572

IUPACmethyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Cc4cccnc4)c(C)c3C)C[C@H]2C)cn1
InChIInChI=1S/C23H27N7O2/c1-15-14-29(8-9-30(15)21-13-25-20(12-26-21)23(31)32-4)22-17(3)16(2)19(27-28-22)10-18-6-5-7-24-11-18/h5-7,11-13,15H,8-10,14H2,1-4H3/t15-/m1/s1
InChIKeyJCLGAIHYDAWISU-OAHLLOKOSA-N
MW433.52 g/mol
LogP2.37
Rot. Bonds5

About methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59191572) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59191572
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Namemethyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Cc4cccnc4)c(C)c3C)C[C@H]2C)cn1
InChIInChI=1S/C23H27N7O2/c1-15-14-29(8-9-30(15)21-13-25-20(12-26-21)23(31)32-4)22-17(3)16(2)19(27-28-22)10-18-6-5-7-24-11-18/h5-7,11-13,15H,8-10,14H2,1-4H3/t15-/m1/s1
InChIKeyJCLGAIHYDAWISU-OAHLLOKOSA-N
XLogP2.37
TPSA97.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59191572) is methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(Cc4cccnc4)c(C)c3C)C[C@H]2C)cn1.
What is the InChIKey of methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is JCLGAIHYDAWISU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15-14-29(8-9-30(15)21-13-25-20(12-26-21)23(31)32-4)22-17(3)16(2)19(27-28-22)10-18-6-5-7-24-11-18/h5-7,11-13,15H,8-10,14H2,1-4H3/t15-/m1/s1.
What are the key properties of methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-4-[4,5-dimethyl-6-(pyridin-3-ylmethyl)pyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59191572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).