1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one

C23H20N4O — CID 159431108

About 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one

1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one (PubChem CID 159431108) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one
• PubChem CID: 159431108
• Molecular Formula: C23H20N4O
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.16
• IUPAC Name: 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one
• SMILES: [C-]#[N+]c1cccc(-c2c[nH]c3ncnc(C4=CC(CC(=O)C=C)CCC4)c23)c1
• InChI: InChI=1S/C23H20N4O/c1-3-19(28)11-15-6-4-8-17(10-15)22-21-20(13-25-23(21)27-14-26-22)16-7-5-9-18(12-16)24-2/h3,5,7,9-10,12-15H,1,4,6,8,11H2,(H,25,26,27)
• InChIKey: LQZPBBKVWLSCHT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 63.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one?

The IUPAC name of 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one (CID 159431108) is 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one.

What is the SMILES notation for 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one?

The canonical SMILES for 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one is [C-]#[N+]c1cccc(-c2c[nH]c3ncnc(C4=CC(CC(=O)C=C)CCC4)c23)c1.

What is the InChIKey of 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one?

The InChIKey is LQZPBBKVWLSCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c1-3-19(28)11-15-6-4-8-17(10-15)22-21-20(13-25-23(21)27-14-26-22)16-7-5-9-18(12-16)24-2/h3,5,7,9-10,12-15H,1,4,6,8,11H2,(H,25,26,27).

What are the key properties of 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one?

1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one has a molecular weight of 368.44 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(3-isocyanophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-2-en-1-yl]but-3-en-2-one is sourced from PubChem (CID 159431108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).