2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide

C21H25F2N9O3 — CID 46917976

IUPAC2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide
SMILESNCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25F2N9O3/c22-17(23)18-26-16-13(25-15(33)12-24)2-1-3-14(16)32(18)21-28-19(30-4-8-34-9-5-30)27-20(29-21)31-6-10-35-11-7-31/h1-3,17H,4-12,24H2,(H,25,33)
InChIKeyARJDNQSALXPWIX-UHFFFAOYSA-N
MW489.49 g/mol
LogP0.72
Rot. Bonds6

About 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide

2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide (PubChem CID 46917976) has the molecular formula C21H25F2N9O3 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide
PubChem CID46917976
Molecular FormulaC21H25F2N9O3
Molecular Weight489.49 g/mol
Exact Mass489.20
IUPAC Name2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide
SMILESNCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H25F2N9O3/c22-17(23)18-26-16-13(25-15(33)12-24)2-1-3-14(16)32(18)21-28-19(30-4-8-34-9-5-30)27-20(29-21)31-6-10-35-11-7-31/h1-3,17H,4-12,24H2,(H,25,33)
InChIKeyARJDNQSALXPWIX-UHFFFAOYSA-N
XLogP0.72
TPSA136.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide?
The IUPAC name of 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide (CID 46917976) is 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide.
What is the SMILES notation for 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide?
The canonical SMILES for 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide is NCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide?
The InChIKey is ARJDNQSALXPWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N9O3/c22-17(23)18-26-16-13(25-15(33)12-24)2-1-3-14(16)32(18)21-28-19(30-4-8-34-9-5-30)27-20(29-21)31-6-10-35-11-7-31/h1-3,17H,4-12,24H2,(H,25,33).
What are the key properties of 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide?
2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide has a molecular weight of 489.49 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]acetamide is sourced from PubChem (CID 46917976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).