N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C79H53N5O10 — CID 126482420

IUPACN-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCNC(=O)c1ccc(Nc2nc(CCC(c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)(c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c3cc[nH]c3n2)cc1
InChIInChI=1S/C79H53N5O10/c1-2-43-81-71(85)45-36-38-46(39-37-45)82-75-83-60(47-41-44-80-70(47)84-75)40-42-76(54-24-15-27-57-67(54)72(86)92-77(57)48-18-3-9-30-61(48)89-62-31-10-4-19-49(62)77,55-25-16-28-58-68(55)73(87)93-78(58)50-20-5-11-32-63(50)90-64-33-12-6-21-51(64)78)56-26-17-29-59-69(56)74(88)94-79(59)52-22-7-13-34-65(52)91-66-35-14-8-23-53(66)79/h3-39,41,44H,2,40,42-43H2,1H3,(H,81,85)(H2,80,82,83,84)
InChIKeyBRKMUAMZWWLTAF-UHFFFAOYSA-N
MW1232.32 g/mol
LogP15.51
Rot. Bonds11

About N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 126482420) has the molecular formula C79H53N5O10 and a molecular weight of 1232.32 g/mol. Its IUPAC name is N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID126482420
Molecular FormulaC79H53N5O10
Molecular Weight1232.32 g/mol
Exact Mass1231.38
IUPAC NameN-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCNC(=O)c1ccc(Nc2nc(CCC(c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)(c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c3cc[nH]c3n2)cc1
InChIInChI=1S/C79H53N5O10/c1-2-43-81-71(85)45-36-38-46(39-37-45)82-75-83-60(47-41-44-80-70(47)84-75)40-42-76(54-24-15-27-57-67(54)72(86)92-77(57)48-18-3-9-30-61(48)89-62-31-10-4-19-49(62)77,55-25-16-28-58-68(55)73(87)93-78(58)50-20-5-11-32-63(50)90-64-33-12-6-21-51(64)78)56-26-17-29-59-69(56)74(88)94-79(59)52-22-7-13-34-65(52)91-66-35-14-8-23-53(66)79/h3-39,41,44H,2,40,42-43H2,1H3,(H,81,85)(H2,80,82,83,84)
InChIKeyBRKMUAMZWWLTAF-UHFFFAOYSA-N
XLogP15.51
TPSA189.29 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.32
LogP ≤ 515.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 126482420) is N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCCNC(=O)c1ccc(Nc2nc(CCC(c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)(c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)c3cc[nH]c3n2)cc1.
What is the InChIKey of N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is BRKMUAMZWWLTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H53N5O10/c1-2-43-81-71(85)45-36-38-46(39-37-45)82-75-83-60(47-41-44-80-70(47)84-75)40-42-76(54-24-15-27-57-67(54)72(86)92-77(57)48-18-3-9-30-61(48)89-62-31-10-4-19-49(62)77,55-25-16-28-58-68(55)73(87)93-78(58)50-20-5-11-32-63(50)90-64-33-12-6-21-51(64)78)56-26-17-29-59-69(56)74(88)94-79(59)52-22-7-13-34-65(52)91-66-35-14-8-23-53(66)79/h3-39,41,44H,2,40,42-43H2,1H3,(H,81,85)(H2,80,82,83,84).
What are the key properties of N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1232.32 g/mol, XLogP of 15.51, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[[4-[3,3,3-tris(3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 126482420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).