3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide

C₄₈H₄₀Cl₂N₁₂O₃ — CID 158031716

About 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide

3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide (PubChem CID 158031716) has the molecular formula C₄₈H₄₀Cl₂N₁₂O₃ and a molecular weight of 903.83 g/mol. Its IUPAC name is 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide
• PubChem CID: 158031716
• Molecular Formula: C₄₈H₄₀Cl₂N₁₂O₃
• Molecular Weight: 903.83 g/mol
• Exact Mass: 902.27
• IUPAC Name: 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide
• SMILES: Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1cccc(C=O)c1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N(C)C.[C-]#[N+]CC(=O)N(C)C
• InChI: InChI=1S/C24H19ClN6O.C19H13ClN4O.C5H8N2O/c1-27-20(24(32)30(2)3)12-15-5-4-6-18(11-15)31-13-19(16-7-9-17(25)10-8-16)21-22(26)28-14-29-23(21)31;20-14-6-4-13(5-7-14)16-9-24(15-3-1-2-12(8-15)10-25)19-17(16)18(21)22-11-23-19;1-6-4-5(8)7(2)3/h4-14H,2-3H3,(H2,26,28,29);1-11H,(H2,21,22,23);4H2,2-3H3/b20-12-
• InChIKey: FHGJJXIRJVGOLZ-OVVGNOJWSA-N
• XLogP: 8.80
• TPSA: 179.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.83
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide?

The IUPAC name of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide (CID 158031716) is 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide.

What is the SMILES notation for 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide?

The canonical SMILES for 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide is Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1cccc(C=O)c1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(=O)N(C)C.[C-]#[N+]CC(=O)N(C)C.

What is the InChIKey of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide?

The InChIKey is FHGJJXIRJVGOLZ-OVVGNOJWSA-N. The full InChI is InChI=1S/C24H19ClN6O.C19H13ClN4O.C5H8N2O/c1-27-20(24(32)30(2)3)12-15-5-4-6-18(11-15)31-13-19(16-7-9-17(25)10-8-16)21-22(26)28-14-29-23(21)31;20-14-6-4-13(5-7-14)16-9-24(15-3-1-2-12(8-15)10-25)19-17(16)18(21)22-11-23-19;1-6-4-5(8)7(2)3/h4-14H,2-3H3,(H2,26,28,29);1-11H,(H2,21,22,23);4H2,2-3H3/b20-12-;;.

What are the key properties of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide?

3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide has a molecular weight of 903.83 g/mol, XLogP of 8.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyano-N,N-dimethylprop-2-enamide;2-isocyano-N,N-dimethylacetamide is sourced from PubChem (CID 158031716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158031716 — identifiers, structure, computed properties (public domain)

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