4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline

C22H19F3N6O — CID 68864774

IUPAC4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline
SMILESNc1ccc(-c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)cc1F
InChIInChI=1S/C22H19F3N6O/c23-14-11-13(5-6-15(14)26)17-12-19(30-7-9-32-10-8-30)29-22(28-17)31-18-4-2-1-3-16(18)27-21(31)20(24)25/h1-6,11-12,20H,7-10,26H2
InChIKeyGRGQBPHHLUYRHR-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.98
Rot. Bonds4

About 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline

4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline (PubChem CID 68864774) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline
PubChem CID68864774
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline
SMILESNc1ccc(-c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)cc1F
InChIInChI=1S/C22H19F3N6O/c23-14-11-13(5-6-15(14)26)17-12-19(30-7-9-32-10-8-30)29-22(28-17)31-18-4-2-1-3-16(18)27-21(31)20(24)25/h1-6,11-12,20H,7-10,26H2
InChIKeyGRGQBPHHLUYRHR-UHFFFAOYSA-N
XLogP3.98
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]morpholine
CID 24802682
2-[1-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperidin-4-yl]ethanamine
CID 24766041
2-(difluoromethyl)-3-(4,6-dimorpholin-4-ylpyrimidin-2-yl)benzimidazol-5-amine
CID 22036899
(4-aminophenyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 24849677
4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 22036872
(1-aminocyclobutyl)-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 24849723
(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
CID 90226403
(2R)-2-amino-4-[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-4-oxobutanamide
CID 24849722
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-sulfinic acid
CID 118638783
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-amine
CID 134147858
[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-morpholin-3-ylmethanone
CID 24849765
[4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]-morpholin-2-ylmethanone
CID 24849725

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline?
The IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline (CID 68864774) is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline?
The canonical SMILES for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline is Nc1ccc(-c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)cc1F.
What is the InChIKey of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline?
The InChIKey is GRGQBPHHLUYRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-14-11-13(5-6-15(14)26)17-12-19(30-7-9-32-10-8-30)29-22(28-17)31-18-4-2-1-3-16(18)27-21(31)20(24)25/h1-6,11-12,20H,7-10,26H2.
What are the key properties of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline?
4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline has a molecular weight of 440.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2-fluoroaniline is sourced from PubChem (CID 68864774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).