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

C38H22N8O9 — CID 157326808

IUPAC(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1
InChIInChI=1S/C38H22N8O9/c39-21-15-41-37(42-16-21)54-35(51)19-1-11-27-29(13-19)33(49)45(31(27)47)23-3-7-25(8-4-23)53-26-9-5-24(6-10-26)46-32(48)28-12-2-20(14-30(28)34(46)50)36(52)55-38-43-17-22(40)18-44-38/h1-18H,39-40H2
InChIKeyJXTIBLKTRNRRFV-UHFFFAOYSA-N
MW734.64 g/mol
LogP4.26
Rot. Bonds8

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

(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 157326808) has the molecular formula C38H22N8O9 and a molecular weight of 734.64 g/mol. Its IUPAC name is (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID157326808
Molecular FormulaC38H22N8O9
Molecular Weight734.64 g/mol
Exact Mass734.15
IUPAC Name(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1
InChIInChI=1S/C38H22N8O9/c39-21-15-41-37(42-16-21)54-35(51)19-1-11-27-29(13-19)33(49)45(31(27)47)23-3-7-25(8-4-23)53-26-9-5-24(6-10-26)46-32(48)28-12-2-20(14-30(28)34(46)50)36(52)55-38-43-17-22(40)18-44-38/h1-18H,39-40H2
InChIKeyJXTIBLKTRNRRFV-UHFFFAOYSA-N
XLogP4.26
TPSA240.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]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-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 157326808) is (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Oc4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4)cc2)C3=O)nc1.
What is the InChIKey of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JXTIBLKTRNRRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N8O9/c39-21-15-41-37(42-16-21)54-35(51)19-1-11-27-29(13-19)33(49)45(31(27)47)23-3-7-25(8-4-23)53-26-9-5-24(6-10-26)46-32(48)28-12-2-20(14-30(28)34(46)50)36(52)55-38-43-17-22(40)18-44-38/h1-18H,39-40H2.
What are the key properties of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate?
(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 734.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 157326808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).