2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide

C20H16F4N4O — CID 90313739

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C20H16F4N4O/c1-11(20(22,23)24)28-18(29)16-5-3-2-4-14(16)12-6-7-15(17(21)8-12)13-9-26-19(25)27-10-13/h2-11H,1H3,(H,28,29)(H2,25,26,27)/t11-/m0/s1
InChIKeyJUKDSCRWMDUHBH-NSHDSACASA-N
MW404.37 g/mol
LogP4.21
Rot. Bonds4

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide (PubChem CID 90313739) has the molecular formula C20H16F4N4O and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
PubChem CID90313739
Molecular FormulaC20H16F4N4O
Molecular Weight404.37 g/mol
Exact Mass404.13
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C20H16F4N4O/c1-11(20(22,23)24)28-18(29)16-5-3-2-4-14(16)12-6-7-15(17(21)8-12)13-9-26-19(25)27-10-13/h2-11H,1H3,(H,28,29)(H2,25,26,27)/t11-/m0/s1
InChIKeyJUKDSCRWMDUHBH-NSHDSACASA-N
XLogP4.21
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11689855
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide urea, 23a
CID 16118603
Aminopyrimidine amide, 13d
CID 16118739
3-N-(2-aminopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823426
Unsubstituted pyrimidine amide, 37
CID 24824046
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110
5-(2-aminoquinazolin-6-yl)-2-fluoro-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086111
Flt3-IN-12
CID 155668690
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109017

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide (CID 90313739) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide is C[C@H](NC(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide?
The InChIKey is JUKDSCRWMDUHBH-NSHDSACASA-N. The full InChI is InChI=1S/C20H16F4N4O/c1-11(20(22,23)24)28-18(29)16-5-3-2-4-14(16)12-6-7-15(17(21)8-12)13-9-26-19(25)27-10-13/h2-11H,1H3,(H,28,29)(H2,25,26,27)/t11-/m0/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide has a molecular weight of 404.37 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide is sourced from PubChem (CID 90313739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).