1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

C21H14F8N6O — CID 142611037

IUPAC1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESOC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H14F8N6O/c22-12-4-2-1-3-11(12)7-14-18-30-5-6-35(18)9-15(33-14)17-31-8-13(23)16(34-17)32-10-19(36,20(24,25)26)21(27,28)29/h1-6,8-9,36H,7,10H2,(H,31,32,34)
InChIKeySWYKUXUVSCTCIX-UHFFFAOYSA-N
MW518.37 g/mol
LogP4.32
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (PubChem CID 142611037) has the molecular formula C21H14F8N6O and a molecular weight of 518.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
PubChem CID142611037
Molecular FormulaC21H14F8N6O
Molecular Weight518.37 g/mol
Exact Mass518.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol
SMILESOC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H14F8N6O/c22-12-4-2-1-3-11(12)7-14-18-30-5-6-35(18)9-15(33-14)17-31-8-13(23)16(34-17)32-10-19(36,20(24,25)26)21(27,28)29/h1-6,8-9,36H,7,10H2,(H,31,32,34)
InChIKeySWYKUXUVSCTCIX-UHFFFAOYSA-N
XLogP4.32
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.37
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol (CID 142611037) is 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
The InChIKey is SWYKUXUVSCTCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F8N6O/c22-12-4-2-1-3-11(12)7-14-18-30-5-6-35(18)9-15(33-14)17-31-8-13(23)16(34-17)32-10-19(36,20(24,25)26)21(27,28)29/h1-6,8-9,36H,7,10H2,(H,31,32,34).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol has a molecular weight of 518.37 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[[5-fluoro-2-[8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]pyrimidin-4-yl]amino]methyl]propan-2-ol is sourced from PubChem (CID 142611037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).