2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide

C23H23F3N6O2 — CID 155568314

IUPAC2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESO=C(Nc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1)C(F)(F)F
InChIInChI=1S/C23H23F3N6O2/c24-23(25,26)22(33)31-18-3-1-2-16(12-18)14-27-20-13-21(29-15-28-20)30-17-4-6-19(7-5-17)32-8-10-34-11-9-32/h1-7,12-13,15H,8-11,14H2,(H,31,33)(H2,27,28,29,30)
InChIKeyYAYOHXUMNOSODP-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.17
Rot. Bonds7

About 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide

2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 155568314) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide
PubChem CID155568314
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESO=C(Nc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1)C(F)(F)F
InChIInChI=1S/C23H23F3N6O2/c24-23(25,26)22(33)31-18-3-1-2-16(12-18)14-27-20-13-21(29-15-28-20)30-17-4-6-19(7-5-17)32-8-10-34-11-9-32/h1-7,12-13,15H,8-11,14H2,(H,31,33)(H2,27,28,29,30)
InChIKeyYAYOHXUMNOSODP-UHFFFAOYSA-N
XLogP4.17
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 155568314) is 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide is O=C(Nc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The InChIKey is YAYOHXUMNOSODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c24-23(25,26)22(33)31-18-3-1-2-16(12-18)14-27-20-13-21(29-15-28-20)30-17-4-6-19(7-5-17)32-8-10-34-11-9-32/h1-7,12-13,15H,8-11,14H2,(H,31,33)(H2,27,28,29,30).
What are the key properties of 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 472.47 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[[[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 155568314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).