1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C27H24N6O4 — CID 46884064

IUPAC1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCOCC3)ccnc21
InChIInChI=1S/C27H24N6O4/c1-32-16-17(24-21(6-8-29-26(24)32)33-9-11-36-12-10-33)13-23-25(34)20-14-18(4-5-22(20)37-23)30-27(35)31-19-3-2-7-28-15-19/h2-8,13-16H,9-12H2,1H3,(H2,30,31,35)/b23-13-
InChIKeyJHIBRDAQHNVQKG-QRVIBDJDSA-N
MW496.53 g/mol
LogP4.07
Rot. Bonds4

About 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 46884064) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
PubChem CID46884064
Molecular FormulaC27H24N6O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCOCC3)ccnc21
InChIInChI=1S/C27H24N6O4/c1-32-16-17(24-21(6-8-29-26(24)32)33-9-11-36-12-10-33)13-23-25(34)20-14-18(4-5-22(20)37-23)30-27(35)31-19-3-2-7-28-15-19/h2-8,13-16H,9-12H2,1H3,(H2,30,31,35)/b23-13-
InChIKeyJHIBRDAQHNVQKG-QRVIBDJDSA-N
XLogP4.07
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 46884064) is 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CCOCC3)ccnc21.
What is the InChIKey of 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The InChIKey is JHIBRDAQHNVQKG-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-32-16-17(24-21(6-8-29-26(24)32)33-9-11-36-12-10-33)13-23-25(34)20-14-18(4-5-22(20)37-23)30-27(35)31-19-3-2-7-28-15-19/h2-8,13-16H,9-12H2,1H3,(H2,30,31,35)/b23-13-.
What are the key properties of 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 496.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[(1-methyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46884064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).