2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide

C25H25F2N7O3 — CID 25008785

IUPAC2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1cc(-c2ccc(NC(=O)CN)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C25H25F2N7O3/c1-36-19-4-2-3-18-22(19)32-24(23(26)27)34(18)20-13-17(30-25(31-20)33-9-11-37-12-10-33)15-5-7-16(8-6-15)29-21(35)14-28/h2-8,13,23H,9-12,14,28H2,1H3,(H,29,35)
InChIKeyHGRQOGYQJCWUBZ-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.16
Rot. Bonds7

About 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide

2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide (PubChem CID 25008785) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide
PubChem CID25008785
Molecular FormulaC25H25F2N7O3
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Name2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1cc(-c2ccc(NC(=O)CN)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C25H25F2N7O3/c1-36-19-4-2-3-18-22(19)32-24(23(26)27)34(18)20-13-17(30-25(31-20)33-9-11-37-12-10-33)15-5-7-16(8-6-15)29-21(35)14-28/h2-8,13,23H,9-12,14,28H2,1H3,(H,29,35)
InChIKeyHGRQOGYQJCWUBZ-UHFFFAOYSA-N
XLogP3.16
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide (CID 25008785) is 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide is COc1cccc2c1nc(C(F)F)n2-c1cc(-c2ccc(NC(=O)CN)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide?
The InChIKey is HGRQOGYQJCWUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-36-19-4-2-3-18-22(19)32-24(23(26)27)34(18)20-13-17(30-25(31-20)33-9-11-37-12-10-33)15-5-7-16(8-6-15)29-21(35)14-28/h2-8,13,23H,9-12,14,28H2,1H3,(H,29,35).
What are the key properties of 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide?
2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide has a molecular weight of 509.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[6-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 25008785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).