6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one

C32H36F2N8O4 — CID 122620978

IUPAC6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CN6CCN(C)C6=O)ccc5OC(F)F)c4c3)cn2)CC1C
InChIInChI=1S/C32H36F2N8O4/c1-20-17-39(11-12-41(20)21(2)43)31-35-15-25(16-36-31)23-6-7-26-27(14-23)42(38(4)29(26)44)19-24-13-22(5-8-28(24)46-30(33)34)18-40-10-9-37(3)32(40)45/h5-8,13-16,20,30H,9-12,17-19H2,1-4H3
InChIKeyONKNXOXYPFXSKK-UHFFFAOYSA-N
MW634.69 g/mol
LogP3.37
Rot. Bonds8

About 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one

6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one (PubChem CID 122620978) has the molecular formula C32H36F2N8O4 and a molecular weight of 634.69 g/mol. Its IUPAC name is 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one
PubChem CID122620978
Molecular FormulaC32H36F2N8O4
Molecular Weight634.69 g/mol
Exact Mass634.28
IUPAC Name6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CN6CCN(C)C6=O)ccc5OC(F)F)c4c3)cn2)CC1C
InChIInChI=1S/C32H36F2N8O4/c1-20-17-39(11-12-41(20)21(2)43)31-35-15-25(16-36-31)23-6-7-26-27(14-23)42(38(4)29(26)44)19-24-13-22(5-8-28(24)46-30(33)34)18-40-10-9-37(3)32(40)45/h5-8,13-16,20,30H,9-12,17-19H2,1-4H3
InChIKeyONKNXOXYPFXSKK-UHFFFAOYSA-N
XLogP3.37
TPSA109.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.69
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one (CID 122620978) is 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CN6CCN(C)C6=O)ccc5OC(F)F)c4c3)cn2)CC1C.
What is the InChIKey of 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one?
The InChIKey is ONKNXOXYPFXSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N8O4/c1-20-17-39(11-12-41(20)21(2)43)31-35-15-25(16-36-31)23-6-7-26-27(14-23)42(38(4)29(26)44)19-24-13-22(5-8-28(24)46-30(33)34)18-40-10-9-37(3)32(40)45/h5-8,13-16,20,30H,9-12,17-19H2,1-4H3.
What are the key properties of 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one?
6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 634.69 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-acetyl-3-methylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 122620978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).