2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide

C33H26Cl4N10O4 — CID 118587983

IUPAC2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESNC(=O)Cn1ccc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(NCNC(=O)Cn3ccc4nc(N)nc(-c5c(Cl)cc(Cl)c6c5CCO6)c43)nc21
InChIInChI=1S/C33H26Cl4N10O4/c34-17-9-19(36)29-14(3-7-50-29)24(17)26-16-1-5-47(11-22(38)48)31(16)45-33(44-26)41-13-40-23(49)12-46-6-2-21-28(46)27(43-32(39)42-21)25-15-4-8-51-30(15)20(37)10-18(25)35/h1-2,5-6,9-10H,3-4,7-8,11-13H2,(H2,38,48)(H,40,49)(H2,39,42,43)(H,41,44,45)
InChIKeyGIBLJZAXWUBYNO-UHFFFAOYSA-N
MW768.45 g/mol
LogP5.25
Rot. Bonds9

About 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide

2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide (PubChem CID 118587983) has the molecular formula C33H26Cl4N10O4 and a molecular weight of 768.45 g/mol. Its IUPAC name is 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
PubChem CID118587983
Molecular FormulaC33H26Cl4N10O4
Molecular Weight768.45 g/mol
Exact Mass766.09
IUPAC Name2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESNC(=O)Cn1ccc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(NCNC(=O)Cn3ccc4nc(N)nc(-c5c(Cl)cc(Cl)c6c5CCO6)c43)nc21
InChIInChI=1S/C33H26Cl4N10O4/c34-17-9-19(36)29-14(3-7-50-29)24(17)26-16-1-5-47(11-22(38)48)31(16)45-33(44-26)41-13-40-23(49)12-46-6-2-21-28(46)27(43-32(39)42-21)25-15-4-8-51-30(15)20(37)10-18(25)35/h1-2,5-6,9-10H,3-4,7-8,11-13H2,(H2,38,48)(H,40,49)(H2,39,42,43)(H,41,44,45)
InChIKeyGIBLJZAXWUBYNO-UHFFFAOYSA-N
XLogP5.25
TPSA190.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.45
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The IUPAC name of 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide (CID 118587983) is 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide.
What is the SMILES notation for 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The canonical SMILES for 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide is NC(=O)Cn1ccc2c(-c3c(Cl)cc(Cl)c4c3CCO4)nc(NCNC(=O)Cn3ccc4nc(N)nc(-c5c(Cl)cc(Cl)c6c5CCO6)c43)nc21.
What is the InChIKey of 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The InChIKey is GIBLJZAXWUBYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl4N10O4/c34-17-9-19(36)29-14(3-7-50-29)24(17)26-16-1-5-47(11-22(38)48)31(16)45-33(44-26)41-13-40-23(49)12-46-6-2-21-28(46)27(43-32(39)42-21)25-15-4-8-51-30(15)20(37)10-18(25)35/h1-2,5-6,9-10H,3-4,7-8,11-13H2,(H2,38,48)(H,40,49)(H2,39,42,43)(H,41,44,45).
What are the key properties of 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide has a molecular weight of 768.45 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-[2-amino-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[3,2-d]pyrimidin-5-yl]acetyl]amino]methylamino]-4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetamide is sourced from PubChem (CID 118587983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).