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

C22H19ClFN5O3 — CID 5329230

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

3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329230) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 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]-2,4-dimethyl-1H-pyrrol-3-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]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 5329230
• Molecular Formula: C22H19ClFN5O3
• Molecular Weight: 455.88 g/mol
• Exact Mass: 455.12
• IUPAC Name: 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O
• InChI: InChI=1S/C22H19ClFN5O3/c1-10-13(4-6-18(30)31)11(2)27-17(10)8-14-19-20(25-9-26-21(19)29-22(14)32)28-12-3-5-16(24)15(23)7-12/h3,5,7-9,27H,4,6H2,1-2H3,(H,30,31)(H2,25,26,28,29,32)/b14-8-
• InChIKey: GDKHQUDZTDIVIZ-ZSOIEALJSA-N
• XLogP: 4.47
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.88
LogP ≤ 5	4.47
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]-2,4-dimethyl-1H-pyrrol-3-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]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 5329230) is 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-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]-2,4-dimethyl-1H-pyrrol-3-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]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O.

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

The InChIKey is GDKHQUDZTDIVIZ-ZSOIEALJSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c1-10-13(4-6-18(30)31)11(2)27-17(10)8-14-19-20(25-9-26-21(19)29-22(14)32)28-12-3-5-16(24)15(23)7-12/h3,5,7-9,27H,4,6H2,1-2H3,(H,30,31)(H2,25,26,28,29,32)/b14-8-.

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]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?

3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 455.88 g/mol, XLogP of 4.47, 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]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).