tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate

C69H63F6N18O10P — CID 139531437

IUPACtris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate
SMILESO=P(OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1)(OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
InChIInChI=1S/C69H63F6N18O10P/c70-46-10-4-1-7-43(46)37-91-58(52-13-22-98-88-52)31-55(85-91)64-76-34-49(73)61(82-64)79-40-67(16-25-95-26-17-67)101-104(94,102-68(18-27-96-28-19-68)41-80-62-50(74)35-77-65(83-62)56-32-59(53-14-23-99-89-53)92(86-56)38-44-8-2-5-11-47(44)71)103-69(20-29-97-30-21-69)42-81-63-51(75)36-78-66(84-63)57-33-60(54-15-24-100-90-54)93(87-57)39-45-9-3-6-12-48(45)72/h1-15,22-24,31-36H,16-21,25-30,37-42H2,(H,76,79,82)(H,77,80,83)(H,78,81,84)
InChIKeyQCDVJWGKVINFIU-UHFFFAOYSA-N
MW1449.34 g/mol
LogP12.03
Rot. Bonds27

About tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate

tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate (PubChem CID 139531437) has the molecular formula C69H63F6N18O10P and a molecular weight of 1449.34 g/mol. Its IUPAC name is tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate.

Molecular Properties

Compound Nametris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate
PubChem CID139531437
Molecular FormulaC69H63F6N18O10P
Molecular Weight1449.34 g/mol
Exact Mass1448.46
IUPAC Nametris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate
SMILESO=P(OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1)(OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
InChIInChI=1S/C69H63F6N18O10P/c70-46-10-4-1-7-43(46)37-91-58(52-13-22-98-88-52)31-55(85-91)64-76-34-49(73)61(82-64)79-40-67(16-25-95-26-17-67)101-104(94,102-68(18-27-96-28-19-68)41-80-62-50(74)35-77-65(83-62)56-32-59(53-14-23-99-89-53)92(86-56)38-44-8-2-5-11-47(44)71)103-69(20-29-97-30-21-69)42-81-63-51(75)36-78-66(84-63)57-33-60(54-15-24-100-90-54)93(87-57)39-45-9-3-6-12-48(45)72/h1-15,22-24,31-36H,16-21,25-30,37-42H2,(H,76,79,82)(H,77,80,83)(H,78,81,84)
InChIKeyQCDVJWGKVINFIU-UHFFFAOYSA-N
XLogP12.03
TPSA317.43 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.34
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate?
The IUPAC name of tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate (CID 139531437) is tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate.
What is the SMILES notation for tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate?
The canonical SMILES for tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate is O=P(OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1)(OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.
What is the InChIKey of tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate?
The InChIKey is QCDVJWGKVINFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63F6N18O10P/c70-46-10-4-1-7-43(46)37-91-58(52-13-22-98-88-52)31-55(85-91)64-76-34-49(73)61(82-64)79-40-67(16-25-95-26-17-67)101-104(94,102-68(18-27-96-28-19-68)41-80-62-50(74)35-77-65(83-62)56-32-59(53-14-23-99-89-53)92(86-56)38-44-8-2-5-11-47(44)71)103-69(20-29-97-30-21-69)42-81-63-51(75)36-78-66(84-63)57-33-60(54-15-24-100-90-54)93(87-57)39-45-9-3-6-12-48(45)72/h1-15,22-24,31-36H,16-21,25-30,37-42H2,(H,76,79,82)(H,77,80,83)(H,78,81,84).
What are the key properties of tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate?
tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate has a molecular weight of 1449.34 g/mol, XLogP of 12.03, 27 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl] phosphate is sourced from PubChem (CID 139531437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).