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

C25H25ClFN7O2 — CID 5329243

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 5329243) has the molecular formula C25H25ClFN7O2 and a molecular weight of 509.97 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 5329243
• Molecular Formula: C25H25ClFN7O2
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.17
• IUPAC Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCN1CCN(C(=O)c2cc(C)c(/C=C3\C(=O)Nc4ncnc(Nc5ccc(F)c(Cl)c5)c43)[nH]2)CC1
• InChI: InChI=1S/C25H25ClFN7O2/c1-3-33-6-8-34(9-7-33)25(36)20-10-14(2)19(31-20)12-16-21-22(28-13-29-23(21)32-24(16)35)30-15-4-5-18(27)17(26)11-15/h4-5,10-13,31H,3,6-9H2,1-2H3,(H2,28,29,30,32,35)/b16-12-
• InChIKey: IKPVHBRKTATKGA-VBKFSLOCSA-N
• XLogP: 3.92
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 5329243) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCN1CCN(C(=O)c2cc(C)c(/C=C3\C(=O)Nc4ncnc(Nc5ccc(F)c(Cl)c5)c43)[nH]2)CC1.

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

The InChIKey is IKPVHBRKTATKGA-VBKFSLOCSA-N. The full InChI is InChI=1S/C25H25ClFN7O2/c1-3-33-6-8-34(9-7-33)25(36)20-10-14(2)19(31-20)12-16-21-22(28-13-29-23(21)32-24(16)35)30-15-4-5-18(27)17(26)11-15/h4-5,10-13,31H,3,6-9H2,1-2H3,(H2,28,29,30,32,35)/b16-12-.

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 509.97 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(4-ethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 5329243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).