1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C28H34N6O3 — CID 78006688

About 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 78006688) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 78006688
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)CC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C(O)C1
• InChI: InChI=1S/C28H34N6O3/c1-33(2)15-6-9-25(36)34-16-14-21(24(35)18-34)17-30-28-26(27(29)31-19-32-28)20-10-12-23(13-11-20)37-22-7-4-3-5-8-22/h3-13,19,21,24,35H,14-18H2,1-2H3,(H3,29,30,31,32)
• InChIKey: MEQIWFMBQWMMKI-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 78006688) is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)CC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C(O)C1.

What is the InChIKey of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is MEQIWFMBQWMMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-33(2)15-6-9-25(36)34-16-14-21(24(35)18-34)17-30-28-26(27(29)31-19-32-28)20-10-12-23(13-11-20)37-22-7-4-3-5-8-22/h3-13,19,21,24,35H,14-18H2,1-2H3,(H3,29,30,31,32).

What are the key properties of 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 502.62 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 78006688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).