(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

C40H22F6N8O7 — CID 166787878

IUPAC(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C40H22F6N8O7/c41-39(42,43)30-11-23(53-17-20-2-1-18(9-28(20)32(53)55)35(58)60-37-49-13-21(47)14-50-37)4-7-25(30)26-8-5-24(12-31(26)40(44,45)46)54-33(56)27-6-3-19(10-29(27)34(54)57)36(59)61-38-51-15-22(48)16-52-38/h1-16H,17,47-48H2
InChIKeyKJAYDVYKJGJBPG-UHFFFAOYSA-N
MW840.65 g/mol
LogP6.53
Rot. Bonds7

About (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate

(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 166787878) has the molecular formula C40H22F6N8O7 and a molecular weight of 840.65 g/mol. Its IUPAC name is (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID166787878
Molecular FormulaC40H22F6N8O7
Molecular Weight840.65 g/mol
Exact Mass840.15
IUPAC Name(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESNc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C40H22F6N8O7/c41-39(42,43)30-11-23(53-17-20-2-1-18(9-28(20)32(53)55)35(58)60-37-49-13-21(47)14-50-37)4-7-25(30)26-8-5-24(12-31(26)40(44,45)46)54-33(56)27-6-3-19(10-29(27)34(54)57)36(59)61-38-51-15-22(48)16-52-38/h1-16H,17,47-48H2
InChIKeyKJAYDVYKJGJBPG-UHFFFAOYSA-N
XLogP6.53
TPSA213.89 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.65
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)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-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 166787878) is (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)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-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is Nc1cnc(OC(=O)c2ccc3c(c2)C(=O)N(c2ccc(-c4ccc(N5C(=O)c6ccc(C(=O)Oc7ncc(N)cn7)cc6C5=O)cc4C(F)(F)F)c(C(F)(F)F)c2)C3)nc1.
What is the InChIKey of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KJAYDVYKJGJBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22F6N8O7/c41-39(42,43)30-11-23(53-17-20-2-1-18(9-28(20)32(53)55)35(58)60-37-49-13-21(47)14-50-37)4-7-25(30)26-8-5-24(12-31(26)40(44,45)46)54-33(56)27-6-3-19(10-29(27)34(54)57)36(59)61-38-51-15-22(48)16-52-38/h1-16H,17,47-48H2.
What are the key properties of (5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
(5-aminopyrimidin-2-yl) 2-[4-[4-[5-(5-aminopyrimidin-2-yl)oxycarbonyl-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 840.65 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 13 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-3-oxo-1H-isoindol-2-yl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 166787878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).