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

C25H25ClFN7O2 — CID 5329245

About (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(3,5-dimethylpiperazine-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-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 5329245) 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-(3,5-dimethylpiperazine-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-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 5329245
• Molecular Formula: C25H25ClFN7O2
• Molecular Weight: 509.97 g/mol
• Exact Mass: 509.17
• IUPAC Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1cc(C(=O)N2CC(C)NC(C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
• InChI: InChI=1S/C25H25ClFN7O2/c1-12-6-20(25(36)34-9-13(2)30-14(3)10-34)32-19(12)8-16-21-22(28-11-29-23(21)33-24(16)35)31-15-4-5-18(27)17(26)7-15/h4-8,11,13-14,30,32H,9-10H2,1-3H3,(H2,28,29,31,33,35)/b16-8-
• InChIKey: WVDAQTVGUQLXLW-PXNMLYILSA-N
• XLogP: 3.96
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.97
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
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-(3,5-dimethylpiperazine-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-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 5329245) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(3,5-dimethylpiperazine-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-(3,5-dimethylpiperazine-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-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(C(=O)N2CC(C)NC(C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21.

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

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

What are the key properties of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[5-(3,5-dimethylpiperazine-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-(3,5-dimethylpiperazine-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 3.96, 4 rotatable bonds, 4 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-(3,5-dimethylpiperazine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 5329245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).