N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide

C26H26ClFN6O2 — CID 67521582

About N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide

N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 67521582) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 67521582
• Molecular Formula: C26H26ClFN6O2
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)CC=CC(=O)NCc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1
• InChI: InChI=1S/C26H26ClFN6O2/c1-34(2)10-4-7-24(35)29-14-20-13-22-25(32-20)26(31-16-30-22)33-19-8-9-23(21(27)12-19)36-15-17-5-3-6-18(28)11-17/h3-9,11-13,16,32H,10,14-15H2,1-2H3,(H,29,35)(H,30,31,33)
• InChIKey: IDPSENPHXKAAMZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
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 N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide (CID 67521582) is N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)NCc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1.

What is the InChIKey of N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is IDPSENPHXKAAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-34(2)10-4-7-24(35)29-14-20-13-22-25(32-20)26(31-16-30-22)33-19-8-9-23(21(27)12-19)36-15-17-5-3-6-18(28)11-17/h3-9,11-13,16,32H,10,14-15H2,1-2H3,(H,29,35)(H,30,31,33).

What are the key properties of N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide?

N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 508.99 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 67521582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).