benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate

C32H36F2N8O4 — CID 69078772

IUPACbenzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@@H]1CN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C[C@H](C)N1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C32H36F2N8O4/c1-21-18-40(19-22(2)41(21)28(43)17-35-32(44)46-20-23-8-4-3-5-9-23)27-16-26(39-12-14-45-15-13-39)37-31(38-27)42-25-11-7-6-10-24(25)36-30(42)29(33)34/h3-11,16,21-22,29H,12-15,17-20H2,1-2H3,(H,35,44)/t21-,22+
InChIKeyJEUBRVUPSVSYBD-SZPZYZBQSA-N
MW634.69 g/mol
LogP3.94
Rot. Bonds8

About benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 69078772) has the molecular formula C32H36F2N8O4 and a molecular weight of 634.69 g/mol. Its IUPAC name is benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID69078772
Molecular FormulaC32H36F2N8O4
Molecular Weight634.69 g/mol
Exact Mass634.28
IUPAC Namebenzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@@H]1CN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C[C@H](C)N1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C32H36F2N8O4/c1-21-18-40(19-22(2)41(21)28(43)17-35-32(44)46-20-23-8-4-3-5-9-23)27-16-26(39-12-14-45-15-13-39)37-31(38-27)42-25-11-7-6-10-24(25)36-30(42)29(33)34/h3-11,16,21-22,29H,12-15,17-20H2,1-2H3,(H,35,44)/t21-,22+
InChIKeyJEUBRVUPSVSYBD-SZPZYZBQSA-N
XLogP3.94
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate (CID 69078772) is benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate is C[C@@H]1CN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C[C@H](C)N1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is JEUBRVUPSVSYBD-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H36F2N8O4/c1-21-18-40(19-22(2)41(21)28(43)17-35-32(44)46-20-23-8-4-3-5-9-23)27-16-26(39-12-14-45-15-13-39)37-31(38-27)42-25-11-7-6-10-24(25)36-30(42)29(33)34/h3-11,16,21-22,29H,12-15,17-20H2,1-2H3,(H,35,44)/t21-,22+.
What are the key properties of benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 634.69 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2S,6R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 69078772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).