2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate

C43H48N12O4 — CID 67168431

IUPAC2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
SMILESCCc1cnc(N2CCC([C@H](C)Oc3cnc(-c4ccnnc4)cn3)CC2)nc1.C[C@H](Oc1cnc(-c2ccnnc2)cn1)C1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C22H23N5O3.C21H25N7O/c1-16(29-21-15-23-20(14-24-21)18-7-10-25-26-13-18)17-8-11-27(12-9-17)22(28)30-19-5-3-2-4-6-19;1-3-16-10-24-21(25-11-16)28-8-5-17(6-9-28)15(2)29-20-14-22-19(13-23-20)18-4-7-26-27-12-18/h2-7,10,13-17H,8-9,11-12H2,1H3;4,7,10-15,17H,3,5-6,8-9H2,1-2H3/t16-;15-/m00/s1
InChIKeyXFBAYZFVJRFSEQ-HSFSLCHJSA-N
MW796.94 g/mol
LogP6.58
Rot. Bonds11

About 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate

2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate (PubChem CID 67168431) has the molecular formula C43H48N12O4 and a molecular weight of 796.94 g/mol. Its IUPAC name is 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
PubChem CID67168431
Molecular FormulaC43H48N12O4
Molecular Weight796.94 g/mol
Exact Mass796.39
IUPAC Name2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate
SMILESCCc1cnc(N2CCC([C@H](C)Oc3cnc(-c4ccnnc4)cn3)CC2)nc1.C[C@H](Oc1cnc(-c2ccnnc2)cn1)C1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C22H23N5O3.C21H25N7O/c1-16(29-21-15-23-20(14-24-21)18-7-10-25-26-13-18)17-8-11-27(12-9-17)22(28)30-19-5-3-2-4-6-19;1-3-16-10-24-21(25-11-16)28-8-5-17(6-9-28)15(2)29-20-14-22-19(13-23-20)18-4-7-26-27-12-18/h2-7,10,13-17H,8-9,11-12H2,1H3;4,7,10-15,17H,3,5-6,8-9H2,1-2H3/t16-;15-/m00/s1
InChIKeyXFBAYZFVJRFSEQ-HSFSLCHJSA-N
XLogP6.58
TPSA180.14 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate?
The IUPAC name of 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate (CID 67168431) is 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate is CCc1cnc(N2CCC([C@H](C)Oc3cnc(-c4ccnnc4)cn3)CC2)nc1.C[C@H](Oc1cnc(-c2ccnnc2)cn1)C1CCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate?
The InChIKey is XFBAYZFVJRFSEQ-HSFSLCHJSA-N. The full InChI is InChI=1S/C22H23N5O3.C21H25N7O/c1-16(29-21-15-23-20(14-24-21)18-7-10-25-26-13-18)17-8-11-27(12-9-17)22(28)30-19-5-3-2-4-6-19;1-3-16-10-24-21(25-11-16)28-8-5-17(6-9-28)15(2)29-20-14-22-19(13-23-20)18-4-7-26-27-12-18/h2-7,10,13-17H,8-9,11-12H2,1H3;4,7,10-15,17H,3,5-6,8-9H2,1-2H3/t16-;15-/m00/s1.
What are the key properties of 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate?
2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate has a molecular weight of 796.94 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-pyridazin-4-ylpyrazine;phenyl 4-[(1S)-1-(5-pyridazin-4-ylpyrazin-2-yl)oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67168431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).