tris[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-yl] phosphate

C63H39F24N18O4P — CID 155339156

IUPACtris[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-yl] phosphate
SMILESO=P(OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)(OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C63H39F24N18O4P/c64-34-10-4-1-7-31(34)19-40-52-88-13-16-103(52)25-43(97-40)49-91-22-37(67)46(100-49)94-28-55(58(70,71)72,59(73,74)75)107-110(106,108-56(60(76,77)78,61(79,80)81)29-95-47-38(68)23-92-50(101-47)44-26-104-17-14-89-53(104)41(98-44)20-32-8-2-5-11-35(32)65)109-57(62(82,83)84,63(85,86)87)30-96-48-39(69)24-93-51(102-48)45-27-105-18-15-90-54(105)42(99-45)21-33-9-3-6-12-36(33)66/h1-18,22-27H,19-21,28-30H2,(H,91,94,100)(H,92,95,101)(H,93,96,102)
InChIKeyPJCSCCQOBQANAO-UHFFFAOYSA-N
MW1599.05 g/mol
LogP15.18
Rot. Bonds24

About tris[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-yl] phosphate

tris[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-yl] phosphate (PubChem CID 155339156) has the molecular formula C63H39F24N18O4P and a molecular weight of 1599.05 g/mol. Its IUPAC name is tris[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-yl] phosphate.

Molecular Properties

Compound Nametris[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-yl] phosphate
PubChem CID155339156
Molecular FormulaC63H39F24N18O4P
Molecular Weight1599.05 g/mol
Exact Mass1598.28
IUPAC Nametris[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-yl] phosphate
SMILESO=P(OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)(OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C63H39F24N18O4P/c64-34-10-4-1-7-31(34)19-40-52-88-13-16-103(52)25-43(97-40)49-91-22-37(67)46(100-49)94-28-55(58(70,71)72,59(73,74)75)107-110(106,108-56(60(76,77)78,61(79,80)81)29-95-47-38(68)23-92-50(101-47)44-26-104-17-14-89-53(104)41(98-44)20-32-8-2-5-11-35(32)65)109-57(62(82,83)84,63(85,86)87)30-96-48-39(69)24-93-51(102-48)45-27-105-18-15-90-54(105)42(99-45)21-33-9-3-6-12-36(33)66/h1-18,22-27H,19-21,28-30H2,(H,91,94,100)(H,92,95,101)(H,93,96,102)
InChIKeyPJCSCCQOBQANAO-UHFFFAOYSA-N
XLogP15.18
TPSA248.76 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.05
LogP ≤ 515.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris[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-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[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-yl] phosphate?
The IUPAC name of tris[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-yl] phosphate (CID 155339156) is tris[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-yl] phosphate.
What is the SMILES notation for tris[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-yl] phosphate?
The canonical SMILES for tris[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-yl] phosphate is O=P(OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)(OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F)OC(CNc1nc(-c2cn3ccnc3c(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tris[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-yl] phosphate?
The InChIKey is PJCSCCQOBQANAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39F24N18O4P/c64-34-10-4-1-7-31(34)19-40-52-88-13-16-103(52)25-43(97-40)49-91-22-37(67)46(100-49)94-28-55(58(70,71)72,59(73,74)75)107-110(106,108-56(60(76,77)78,61(79,80)81)29-95-47-38(68)23-92-50(101-47)44-26-104-17-14-89-53(104)41(98-44)20-32-8-2-5-11-35(32)65)109-57(62(82,83)84,63(85,86)87)30-96-48-39(69)24-93-51(102-48)45-27-105-18-15-90-54(105)42(99-45)21-33-9-3-6-12-36(33)66/h1-18,22-27H,19-21,28-30H2,(H,91,94,100)(H,92,95,101)(H,93,96,102).
What are the key properties of tris[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-yl] phosphate?
tris[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-yl] phosphate has a molecular weight of 1599.05 g/mol, XLogP of 15.18, 24 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[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-yl] phosphate is sourced from PubChem (CID 155339156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).