3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid

C21H17ClFN5O3 — CID 5329233

About 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid

3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid (PubChem CID 5329233) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 5329233
• Molecular Formula: C21H17ClFN5O3
• Molecular Weight: 441.85 g/mol
• Exact Mass: 441.10
• IUPAC Name: 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid
• SMILES: Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
• InChI: InChI=1S/C21H17ClFN5O3/c1-10-6-11(3-5-17(29)30)26-16(10)8-13-18-19(24-9-25-20(18)28-21(13)31)27-12-2-4-15(23)14(22)7-12/h2,4,6-9,26H,3,5H2,1H3,(H,29,30)(H2,24,25,27,28,31)/b13-8-
• InChIKey: QKAUOZDTEZWAOG-JYRVWZFOSA-N
• XLogP: 4.16
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.85
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid?

The IUPAC name of 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid (CID 5329233) is 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid.

What is the SMILES notation for 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid?

The canonical SMILES for 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid is Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21.

What is the InChIKey of 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid?

The InChIKey is QKAUOZDTEZWAOG-JYRVWZFOSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c1-10-6-11(3-5-17(29)30)26-16(10)8-13-18-19(24-9-25-20(18)28-21(13)31)27-12-2-4-15(23)14(22)7-12/h2,4,6-9,26H,3,5H2,1H3,(H,29,30)(H2,24,25,27,28,31)/b13-8-.

What are the key properties of 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid?

3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 441.85 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 5329233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).