(5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C31H28N8O3 — CID 5329251

About (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 5329251) has the molecular formula C31H28N8O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 5329251
• Molecular Formula: C31H28N8O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21
• InChI: InChI=1S/C31H28N8O3/c1-19-13-25(31(41)38-9-11-42-12-10-38)36-24(19)15-23-27-28(32-18-33-29(27)37-30(23)40)35-22-7-8-26-21(14-22)16-34-39(26)17-20-5-3-2-4-6-20/h2-8,13-16,18,36H,9-12,17H2,1H3,(H2,32,33,35,37,40)/b23-15-
• InChIKey: MDCWIVYFXQKDOP-HAHDFKILSA-N
• XLogP: 4.22
• TPSA: 130.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 5329251) is (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21.

What is the InChIKey of (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is MDCWIVYFXQKDOP-HAHDFKILSA-N. The full InChI is InChI=1S/C31H28N8O3/c1-19-13-25(31(41)38-9-11-42-12-10-38)36-24(19)15-23-27-28(32-18-33-29(27)37-30(23)40)35-22-7-8-26-21(14-22)16-34-39(26)17-20-5-3-2-4-6-20/h2-8,13-16,18,36H,9-12,17H2,1H3,(H2,32,33,35,37,40)/b23-15-.

What are the key properties of (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

(5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 560.62 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-[(1-benzylindazol-5-yl)amino]-5-[[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 5329251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).