[2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid

C22H25F2N9O5 — CID 67546952

IUPAC[2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H25F2N9O5/c23-17(24)18-27-16-13(26-15(34)12-25-22(35)36)2-1-3-14(16)33(18)21-29-19(31-4-8-37-9-5-31)28-20(30-21)32-6-10-38-11-7-32/h1-3,17,25H,4-12H2,(H,26,34)(H,35,36)
InChIKeyYBKHHMDERUVGEC-UHFFFAOYSA-N
MW533.50 g/mol
LogP1.03
Rot. Bonds7

About [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid

[2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid (PubChem CID 67546952) has the molecular formula C22H25F2N9O5 and a molecular weight of 533.50 g/mol. Its IUPAC name is [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid
PubChem CID67546952
Molecular FormulaC22H25F2N9O5
Molecular Weight533.50 g/mol
Exact Mass533.19
IUPAC Name[2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H25F2N9O5/c23-17(24)18-27-16-13(26-15(34)12-25-22(35)36)2-1-3-14(16)33(18)21-29-19(31-4-8-37-9-5-31)28-20(30-21)32-6-10-38-11-7-32/h1-3,17,25H,4-12H2,(H,26,34)(H,35,36)
InChIKeyYBKHHMDERUVGEC-UHFFFAOYSA-N
XLogP1.03
TPSA159.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid (CID 67546952) is [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid is O=C(O)NCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid?
The InChIKey is YBKHHMDERUVGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N9O5/c23-17(24)18-27-16-13(26-15(34)12-25-22(35)36)2-1-3-14(16)33(18)21-29-19(31-4-8-37-9-5-31)28-20(30-21)32-6-10-38-11-7-32/h1-3,17,25H,4-12H2,(H,26,34)(H,35,36).
What are the key properties of [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid?
[2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid has a molecular weight of 533.50 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]amino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67546952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).