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

C26H26ClFN6O3 — CID 10229975

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 10229975) has the molecular formula C26H26ClFN6O3 and a molecular weight of 524.98 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 10229975
• Molecular Formula: C26H26ClFN6O3
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.17
• IUPAC Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)N1CCOCC1
• InChI: InChI=1S/C26H26ClFN6O3/c1-14-17(4-6-22(35)34-7-9-37-10-8-34)15(2)31-21(14)12-18-23-24(29-13-30-25(23)33-26(18)36)32-16-3-5-20(28)19(27)11-16/h3,5,11-13,31H,4,6-10H2,1-2H3,(H2,29,30,32,33,36)/b18-12-
• InChIKey: YMTBXRLLIYBEAE-PDGQHHTCSA-N
• XLogP: 4.24
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	4.24
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-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 10229975) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-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-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)N1CCOCC1.

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

The InChIKey is YMTBXRLLIYBEAE-PDGQHHTCSA-N. The full InChI is InChI=1S/C26H26ClFN6O3/c1-14-17(4-6-22(35)34-7-9-37-10-8-34)15(2)31-21(14)12-18-23-24(29-13-30-25(23)33-26(18)36)32-16-3-5-20(28)19(27)11-16/h3,5,11-13,31H,4,6-10H2,1-2H3,(H2,29,30,32,33,36)/b18-12-.

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 524.98 g/mol, XLogP of 4.24, 6 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-[[3,5-dimethyl-4-(3-morpholin-4-yl-3-oxopropyl)-1H-pyrrol-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 10229975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).