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

C23H21ClFN5O3 — CID 10116078

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

3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 10116078) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is 3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 10116078
• Molecular Formula: C23H21ClFN5O3
• Molecular Weight: 469.90 g/mol
• Exact Mass: 469.13
• IUPAC Name: 3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CC(C)c1cc(CCC(=O)O)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
• InChI: InChI=1S/C23H21ClFN5O3/c1-11(2)17-7-12(3-6-19(31)32)18(29-17)9-14-20-21(26-10-27-22(20)30-23(14)33)28-13-4-5-16(25)15(24)8-13/h4-5,7-11,29H,3,6H2,1-2H3,(H,31,32)(H2,26,27,28,30,33)/b14-9-
• InChIKey: ZFVBNXBEMGISFQ-ZROIWOOFSA-N
• XLogP: 4.97
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.90
LogP ≤ 5	4.97
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-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid (CID 10116078) is 3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid is CC(C)c1cc(CCC(=O)O)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1.

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

The InChIKey is ZFVBNXBEMGISFQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-11(2)17-7-12(3-6-19(31)32)18(29-17)9-14-20-21(26-10-27-22(20)30-23(14)33)28-13-4-5-16(25)15(24)8-13/h4-5,7-11,29H,3,6H2,1-2H3,(H,31,32)(H2,26,27,28,30,33)/b14-9-.

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

3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 469.90 g/mol, XLogP of 4.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(Z)-[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-5-propan-2-yl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 10116078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).