(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

C41H22F6N8O8 — CID 159302915

IUPAC(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)nc1
InChIInChI=1S/C41H22F6N8O8/c42-40(43,44)39(41(45,46)47,21-3-7-25(8-4-21)54-31(56)27-11-1-19(13-29(27)33(54)58)35(60)62-37-50-15-23(48)16-51-37)22-5-9-26(10-6-22)55-32(57)28-12-2-20(14-30(28)34(55)59)36(61)63-38-52-17-24(49)18-53-38/h1-18H,48-49H2
InChIKeyXDFKVJJXTAUINR-UHFFFAOYSA-N
MW868.66 g/mol
LogP5.88
Rot. Bonds8

About (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate

(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 159302915) has the molecular formula C41H22F6N8O8 and a molecular weight of 868.66 g/mol. Its IUPAC name is (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID159302915
Molecular FormulaC41H22F6N8O8
Molecular Weight868.66 g/mol
Exact Mass868.15
IUPAC Name(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)nc1
InChIInChI=1S/C41H22F6N8O8/c42-40(43,44)39(41(45,46)47,21-3-7-25(8-4-21)54-31(56)27-11-1-19(13-29(27)33(54)58)35(60)62-37-50-15-23(48)16-51-37)22-5-9-26(10-6-22)55-32(57)28-12-2-20(14-30(28)34(55)59)36(61)63-38-52-17-24(49)18-53-38/h1-18H,48-49H2
InChIKeyXDFKVJJXTAUINR-UHFFFAOYSA-N
XLogP5.88
TPSA230.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.66
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 159302915) is (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(c4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)(C(F)(F)F)C(F)(F)F)cc2)C3=O)nc1.
What is the InChIKey of (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XDFKVJJXTAUINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22F6N8O8/c42-40(43,44)39(41(45,46)47,21-3-7-25(8-4-21)54-31(56)27-11-1-19(13-29(27)33(54)58)35(60)62-37-50-15-23(48)16-51-37)22-5-9-26(10-6-22)55-32(57)28-12-2-20(14-30(28)34(55)59)36(61)63-38-52-17-24(49)18-53-38/h1-18H,48-49H2.
What are the key properties of (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate?
(5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 868.66 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminopyrimidin-2-yl) 2-[4-[2-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 159302915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).