4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

C28H33F2N7O3 — CID 68868405

IUPAC4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
SMILESCOc1cc(-c2cc(N3CCOCC3)nc(C3(C(F)F)Nc4ccccc4N3)n2)ccc1C(=O)NCCN(C)C
InChIInChI=1S/C28H33F2N7O3/c1-36(2)11-10-31-25(38)19-9-8-18(16-23(19)39-3)22-17-24(37-12-14-40-15-13-37)33-27(32-22)28(26(29)30)34-20-6-4-5-7-21(20)35-28/h4-9,16-17,26,34-35H,10-15H2,1-3H3,(H,31,38)
InChIKeyFEGGKQUJLAGHOX-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.24
Rot. Bonds9

About 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide (PubChem CID 68868405) has the molecular formula C28H33F2N7O3 and a molecular weight of 553.61 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
PubChem CID68868405
Molecular FormulaC28H33F2N7O3
Molecular Weight553.61 g/mol
Exact Mass553.26
IUPAC Name4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
SMILESCOc1cc(-c2cc(N3CCOCC3)nc(C3(C(F)F)Nc4ccccc4N3)n2)ccc1C(=O)NCCN(C)C
InChIInChI=1S/C28H33F2N7O3/c1-36(2)11-10-31-25(38)19-9-8-18(16-23(19)39-3)22-17-24(37-12-14-40-15-13-37)33-27(32-22)28(26(29)30)34-20-6-4-5-7-21(20)35-28/h4-9,16-17,26,34-35H,10-15H2,1-3H3,(H,31,38)
InChIKeyFEGGKQUJLAGHOX-UHFFFAOYSA-N
XLogP3.24
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?
The IUPAC name of 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide (CID 68868405) is 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?
The canonical SMILES for 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide is COc1cc(-c2cc(N3CCOCC3)nc(C3(C(F)F)Nc4ccccc4N3)n2)ccc1C(=O)NCCN(C)C.
What is the InChIKey of 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?
The InChIKey is FEGGKQUJLAGHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O3/c1-36(2)11-10-31-25(38)19-9-8-18(16-23(19)39-3)22-17-24(37-12-14-40-15-13-37)33-27(32-22)28(26(29)30)34-20-6-4-5-7-21(20)35-28/h4-9,16-17,26,34-35H,10-15H2,1-3H3,(H,31,38).
What are the key properties of 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?
4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide has a molecular weight of 553.61 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(difluoromethyl)-1,3-dihydrobenzimidazol-2-yl]-6-morpholin-4-ylpyrimidin-4-yl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 68868405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).