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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-1-yl)-2-isocyanoethanone

C50H40Cl2N12O5 — CID 158760189

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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-1-yl)-2-isocyanoethanone (PubChem CID 158760189) has the molecular formula C50H40Cl2N12O5 and a molecular weight of 959.86 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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-1-yl)-2-isocyanoethanone
• PubChem CID: 158760189
• Molecular Formula: C50H40Cl2N12O5
• Molecular Weight: 959.86 g/mol
• Exact Mass: 958.26
• 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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-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)N1CC(O)C1.[C-]#[N+]CC(=O)N1CC(O)C1
• InChI: InChI=1S/C25H19ClN6O2.C19H13ClN4O.C6H8N2O2/c1-28-21(25(34)31-11-19(33)12-31)10-15-3-2-4-18(9-15)32-13-20(16-5-7-17(26)8-6-16)22-23(27)29-14-30-24(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;1-7-2-6(10)8-3-5(9)4-8/h2-10,13-14,19,33H,11-12H2,(H2,27,29,30);1-11H,(H2,21,22,23);5,9H,2-4H2/b21-10-
• InChIKey: IOOKIMSHTJIXBQ-FLGVBFFASA-N
• XLogP: 7.03
• TPSA: 220.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.86
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-1-yl)-2-isocyanoethanone (CID 158760189) 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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-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)N1CC(O)C1.[C-]#[N+]CC(=O)N1CC(O)C1.

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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-1-yl)-2-isocyanoethanone?

The InChIKey is IOOKIMSHTJIXBQ-FLGVBFFASA-N. The full InChI is InChI=1S/C25H19ClN6O2.C19H13ClN4O.C6H8N2O2/c1-28-21(25(34)31-11-19(33)12-31)10-15-3-2-4-18(9-15)32-13-20(16-5-7-17(26)8-6-16)22-23(27)29-14-30-24(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;1-7-2-6(10)8-3-5(9)4-8/h2-10,13-14,19,33H,11-12H2,(H2,27,29,30);1-11H,(H2,21,22,23);5,9H,2-4H2/b21-10-;;.

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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-1-yl)-2-isocyanoethanone has a molecular weight of 959.86 g/mol, XLogP of 7.03, 8 rotatable bonds, 4 hydrogen bond donors, and 13 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-(3-hydroxyazetidin-1-yl)-2-isocyanoprop-2-en-1-one;1-(3-hydroxyazetidin-1-yl)-2-isocyanoethanone is sourced from PubChem (CID 158760189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).