2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C24H26N8OS — CID 155766574

About 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 155766574) has the molecular formula C24H26N8OS and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
• PubChem CID: 155766574
• Molecular Formula: C24H26N8OS
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
• SMILES: NC/C=C/c1cnc(-n2cnc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)nc1
• InChI: InChI=1S/C24H26N8OS/c25-7-1-4-17-11-26-24(27-12-17)32-15-19(28-16-32)14-31-8-2-5-18(13-31)23-29-20(10-22(33)30-23)21-6-3-9-34-21/h1,3-4,6,9-12,15-16,18H,2,5,7-8,13-14,25H2,(H,29,30,33)/b4-1+
• InChIKey: KZNPAFWNLHJZNR-DAFODLJHSA-N
• XLogP: 2.83
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 155766574) is 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is NC/C=C/c1cnc(-n2cnc(CN3CCCC(c4nc(-c5cccs5)cc(=O)[nH]4)C3)c2)nc1.

What is the InChIKey of 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

The InChIKey is KZNPAFWNLHJZNR-DAFODLJHSA-N. The full InChI is InChI=1S/C24H26N8OS/c25-7-1-4-17-11-26-24(27-12-17)32-15-19(28-16-32)14-31-8-2-5-18(13-31)23-29-20(10-22(33)30-23)21-6-3-9-34-21/h1,3-4,6,9-12,15-16,18H,2,5,7-8,13-14,25H2,(H,29,30,33)/b4-1+.

What are the key properties of 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?

2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 474.59 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[5-[(E)-3-aminoprop-1-enyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 155766574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).