2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C23H20F3N7O2 — CID 126504853

IUPAC2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCn1cnc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)cc3)cn2)c1
InChIInChI=1S/C23H20F3N7O2/c1-33-12-19(29-13-33)31-21-27-10-16(11-28-21)15-4-2-14(3-5-15)8-20(34)30-18-9-17(35-32-18)22(6-7-22)23(24,25)26/h2-5,9-13H,6-8H2,1H3,(H,27,28,31)(H,30,32,34)
InChIKeyYJKUJYQIJZNKIY-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.38
Rot. Bonds7

About 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126504853) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID126504853
Molecular FormulaC23H20F3N7O2
Molecular Weight483.45 g/mol
Exact Mass483.16
IUPAC Name2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCn1cnc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)cc3)cn2)c1
InChIInChI=1S/C23H20F3N7O2/c1-33-12-19(29-13-33)31-21-27-10-16(11-28-21)15-4-2-14(3-5-15)8-20(34)30-18-9-17(35-32-18)22(6-7-22)23(24,25)26/h2-5,9-13H,6-8H2,1H3,(H,27,28,31)(H,30,32,34)
InChIKeyYJKUJYQIJZNKIY-UHFFFAOYSA-N
XLogP4.38
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126504853) is 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is Cn1cnc(Nc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)cc3)cn2)c1.
What is the InChIKey of 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is YJKUJYQIJZNKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-33-12-19(29-13-33)31-21-27-10-16(11-28-21)15-4-2-14(3-5-15)8-20(34)30-18-9-17(35-32-18)22(6-7-22)23(24,25)26/h2-5,9-13H,6-8H2,1H3,(H,27,28,31)(H,30,32,34).
What are the key properties of 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 483.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-methylimidazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126504853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).