1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C26H25N5O — CID 160714945

About 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 160714945) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 160714945
• Molecular Formula: C26H25N5O
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.21
• IUPAC Name: 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: [C-]#[N+]c1cc(-c2cccc(CC(=O)C=C)c2)nc(Nc2cccc(N3CCCCC3)c2)n1
• InChI: InChI=1S/C26H25N5O/c1-3-23(32)16-19-9-7-10-20(15-19)24-18-25(27-2)30-26(29-24)28-21-11-8-12-22(17-21)31-13-5-4-6-14-31/h3,7-12,15,17-18H,1,4-6,13-14,16H2,(H,28,29,30)
• InChIKey: KKUXMRZBODJGHP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 62.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 160714945) is 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is [C-]#[N+]c1cc(-c2cccc(CC(=O)C=C)c2)nc(Nc2cccc(N3CCCCC3)c2)n1.

What is the InChIKey of 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is KKUXMRZBODJGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-3-23(32)16-19-9-7-10-20(15-19)24-18-25(27-2)30-26(29-24)28-21-11-8-12-22(17-21)31-13-5-4-6-14-31/h3,7-12,15,17-18H,1,4-6,13-14,16H2,(H,28,29,30).

What are the key properties of 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 423.52 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-isocyano-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 160714945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).