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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone

C₅₀H₄₀Cl₂N₁₂O₃ — CID 158538122

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone (PubChem CID 158538122) has the molecular formula C₅₀H₄₀Cl₂N₁₂O₃ and a molecular weight of 927.86 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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone.

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone
• PubChem CID: 158538122
• Molecular Formula: C₅₀H₄₀Cl₂N₁₂O₃
• Molecular Weight: 927.86 g/mol
• Exact Mass: 926.27
• 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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone
• 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)N1CCC1.[C-]#[N+]CC(=O)N1CCC1
• InChI: InChI=1S/C25H19ClN6O.C19H13ClN4O.C6H8N2O/c1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32;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;1-7-5-6(9)8-3-2-4-8/h2,4-9,12-15H,3,10-11H2,(H2,27,29,30);1-11H,(H2,21,22,23);2-5H2/b21-13-
• InChIKey: HOEONUKOONANSH-SUOHDCCTSA-N
• XLogP: 9.09
• TPSA: 179.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.86
LogP ≤ 5	9.09
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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone?

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone (CID 158538122) 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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone.

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone?

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone 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)N1CCC1.[C-]#[N+]CC(=O)N1CCC1.

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone?

The InChIKey is HOEONUKOONANSH-SUOHDCCTSA-N. The full InChI is InChI=1S/C25H19ClN6O.C19H13ClN4O.C6H8N2O/c1-28-21(25(33)31-10-3-11-31)13-16-4-2-5-19(12-16)32-14-20(17-6-8-18(26)9-7-17)22-23(27)29-15-30-24(22)32;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;1-7-5-6(9)8-3-2-4-8/h2,4-9,12-15H,3,10-11H2,(H2,27,29,30);1-11H,(H2,21,22,23);2-5H2/b21-13-;;.

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone?

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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone has a molecular weight of 927.86 g/mol, XLogP of 9.09, 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]-1-(azetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(azetidin-1-yl)-2-isocyanoethanone is sourced from PubChem (CID 158538122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158538122 — identifiers, structure, computed properties (public domain)

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