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

C22H19ClFN5O3 — CID 10139147

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

3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid (PubChem CID 10139147) 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)-7-methyl-6-oxopyrrolo[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)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid
• PubChem CID: 10139147
• Molecular Formula: C22H19ClFN5O3
• Molecular Weight: 455.88 g/mol
• Exact Mass: 455.12
• IUPAC Name: 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[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)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
• InChI: InChI=1S/C22H19ClFN5O3/c1-11-7-12(4-6-18(30)31)27-17(11)9-14-19-20(25-10-26-21(19)29(2)22(14)32)28-13-3-5-16(24)15(23)8-13/h3,5,7-10,27H,4,6H2,1-2H3,(H,30,31)(H,25,26,28)/b14-9-
• InChIKey: UUAHMHQVIZRZHA-ZROIWOOFSA-N
• XLogP: 4.18
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• 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	4.18
H-Bond Donors ≤ 5	3
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)-7-methyl-6-oxopyrrolo[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)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid (CID 10139147) is 3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[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)-7-methyl-6-oxopyrrolo[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)-7-methyl-6-oxopyrrolo[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)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21.

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

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

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

3-[5-[(Z)-[4-(3-chloro-4-fluoroanilino)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 455.88 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 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)-7-methyl-6-oxopyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 10139147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).