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

C24H23ClFN7O2 — CID 5329241

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 5329241) has the molecular formula C24H23ClFN7O2 and a molecular weight of 495.95 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 5329241
• Molecular Formula: C24H23ClFN7O2
• Molecular Weight: 495.95 g/mol
• Exact Mass: 495.16
• IUPAC Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1cc(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C24H23ClFN7O2/c1-13-9-15(29-20(13)24(35)33-7-5-32(2)6-8-33)10-16-19-21(27-12-28-22(19)31-23(16)34)30-14-3-4-18(26)17(25)11-14/h3-4,9-12,29H,5-8H2,1-2H3,(H2,27,28,30,31,34)/b16-10-
• InChIKey: FHYFHSYZOSQOFM-YBEGLDIGSA-N
• XLogP: 3.53
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.95
LogP ≤ 5	3.53
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-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 5329241) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-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-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1cc(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c1C(=O)N1CCN(C)CC1.

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

The InChIKey is FHYFHSYZOSQOFM-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H23ClFN7O2/c1-13-9-15(29-20(13)24(35)33-7-5-32(2)6-8-33)10-16-19-21(27-12-28-22(19)31-23(16)34)30-14-3-4-18(26)17(25)11-14/h3-4,9-12,29H,5-8H2,1-2H3,(H2,27,28,30,31,34)/b16-10-.

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 495.95 g/mol, XLogP of 3.53, 4 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-[[4-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 5329241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).