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

C28H34N6O2 — CID 71092806

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

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 71092806) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-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]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 71092806
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)CC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
• InChI: InChI=1S/C28H34N6O2/c1-33(2)16-6-9-25(35)34-17-14-21(15-18-34)19-30-28-26(27(29)31-20-32-28)22-10-12-24(13-11-22)36-23-7-4-3-5-8-23/h3-13,20-21H,14-19H2,1-2H3,(H3,29,30,31,32)
• InChIKey: GSNXLMAAVFCELU-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]piperidin-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]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 71092806) is 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-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]piperidin-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]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)CC=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1.

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

The InChIKey is GSNXLMAAVFCELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-33(2)16-6-9-25(35)34-17-14-21(15-18-34)19-30-28-26(27(29)31-20-32-28)22-10-12-24(13-11-22)36-23-7-4-3-5-8-23/h3-13,20-21H,14-19H2,1-2H3,(H3,29,30,31,32).

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

1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 486.62 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 71092806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).