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

C27H30ClFN6O2 — CID 10279829

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 10279829) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 10279829
• Molecular Formula: C27H30ClFN6O2
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.21
• IUPAC Name: (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCCN1CCOCC1
• InChI: InChI=1S/C27H30ClFN6O2/c1-16-19(5-4-8-35-9-11-37-12-10-35)17(2)32-23(16)14-20-24-25(30-15-31-26(24)34(3)27(20)36)33-18-6-7-22(29)21(28)13-18/h6-7,13-15,32H,4-5,8-12H2,1-3H3,(H,30,31,33)/b20-14-
• InChIKey: DRHPOGHCFFLQLL-ZHZULCJRSA-N
• XLogP: 4.74
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
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-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one (CID 10279829) is (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[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-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for (5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one is Cc1[nH]c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCCN1CCOCC1.

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

The InChIKey is DRHPOGHCFFLQLL-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-16-19(5-4-8-35-9-11-37-12-10-35)17(2)32-23(16)14-20-24-25(30-15-31-26(24)34(3)27(20)36)33-18-6-7-22(29)21(28)13-18/h6-7,13-15,32H,4-5,8-12H2,1-3H3,(H,30,31,33)/b20-14-.

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

(5Z)-4-(3-chloro-4-fluoroanilino)-5-[[3,5-dimethyl-4-(3-morpholin-4-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 525.03 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 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-ylpropyl)-1H-pyrrol-2-yl]methylidene]-7-methylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 10279829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).