3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C33H38N10O2 — CID 90162042

IUPAC3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOCCN1CCC(Nc2nc(-c3nc4cc(C5=NNC(=O)CC5C)ccc4n3Cc3ccccc3)cn3c(C)nnc23)CC1
InChIInChI=1S/C33H38N10O2/c1-21-17-29(44)38-39-30(21)24-9-10-28-26(18-24)36-32(43(28)19-23-7-5-4-6-8-23)27-20-42-22(2)37-40-33(42)31(35-27)34-25-11-13-41(14-12-25)15-16-45-3/h4-10,18,20-21,25H,11-17,19H2,1-3H3,(H,34,35)(H,38,44)
InChIKeyNYYNLDHMWIENMY-UHFFFAOYSA-N
MW606.74 g/mol
LogP3.88
Rot. Bonds9

About 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 90162042) has the molecular formula C33H38N10O2 and a molecular weight of 606.74 g/mol. Its IUPAC name is 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID90162042
Molecular FormulaC33H38N10O2
Molecular Weight606.74 g/mol
Exact Mass606.32
IUPAC Name3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOCCN1CCC(Nc2nc(-c3nc4cc(C5=NNC(=O)CC5C)ccc4n3Cc3ccccc3)cn3c(C)nnc23)CC1
InChIInChI=1S/C33H38N10O2/c1-21-17-29(44)38-39-30(21)24-9-10-28-26(18-24)36-32(43(28)19-23-7-5-4-6-8-23)27-20-42-22(2)37-40-33(42)31(35-27)34-25-11-13-41(14-12-25)15-16-45-3/h4-10,18,20-21,25H,11-17,19H2,1-3H3,(H,34,35)(H,38,44)
InChIKeyNYYNLDHMWIENMY-UHFFFAOYSA-N
XLogP3.88
TPSA126.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 90162042) is 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COCCN1CCC(Nc2nc(-c3nc4cc(C5=NNC(=O)CC5C)ccc4n3Cc3ccccc3)cn3c(C)nnc23)CC1.
What is the InChIKey of 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is NYYNLDHMWIENMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O2/c1-21-17-29(44)38-39-30(21)24-9-10-28-26(18-24)36-32(43(28)19-23-7-5-4-6-8-23)27-20-42-22(2)37-40-33(42)31(35-27)34-25-11-13-41(14-12-25)15-16-45-3/h4-10,18,20-21,25H,11-17,19H2,1-3H3,(H,34,35)(H,38,44).
What are the key properties of 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 606.74 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-2-[8-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]benzimidazol-5-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 90162042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).