1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol

C21H22F3N7O3 — CID 70848217

IUPAC1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol
SMILESCC(O)(O)c1ccc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C21H22F3N7O3/c1-20(32,33)16-3-2-12(10-26-16)28-18-9-15(29-19(30-18)31-4-6-34-7-5-31)13-11-27-17(25)8-14(13)21(22,23)24/h2-3,8-11,32-33H,4-7H2,1H3,(H2,25,27)(H,28,29,30)
InChIKeyGZALVGFCAOYXFS-UHFFFAOYSA-N
MW477.45 g/mol
LogP2.27
Rot. Bonds5

About 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol

1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol (PubChem CID 70848217) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol.

Molecular Properties

Compound Name1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol
PubChem CID70848217
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol
SMILESCC(O)(O)c1ccc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C21H22F3N7O3/c1-20(32,33)16-3-2-12(10-26-16)28-18-9-15(29-19(30-18)31-4-6-34-7-5-31)13-11-27-17(25)8-14(13)21(22,23)24/h2-3,8-11,32-33H,4-7H2,1H3,(H2,25,27)(H,28,29,30)
InChIKeyGZALVGFCAOYXFS-UHFFFAOYSA-N
XLogP2.27
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol?
The IUPAC name of 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol (CID 70848217) is 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol.
What is the SMILES notation for 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol?
The canonical SMILES for 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol is CC(O)(O)c1ccc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol?
The InChIKey is GZALVGFCAOYXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-20(32,33)16-3-2-12(10-26-16)28-18-9-15(29-19(30-18)31-4-6-34-7-5-31)13-11-27-17(25)8-14(13)21(22,23)24/h2-3,8-11,32-33H,4-7H2,1H3,(H2,25,27)(H,28,29,30).
What are the key properties of 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol?
1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol has a molecular weight of 477.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]ethane-1,1-diol is sourced from PubChem (CID 70848217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).