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

C30H28N8OS — CID 155766563

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

2-[1-[[1-[5-[4-(3-aminoprop-1-ynyl)phenyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 155766563) has the molecular formula C30H28N8OS and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-[1-[[1-[5-[4-(3-aminoprop-1-ynyl)phenyl]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-[4-(3-aminoprop-1-ynyl)phenyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
• PubChem CID: 155766563
• Molecular Formula: C30H28N8OS
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-[1-[[1-[5-[4-(3-aminoprop-1-ynyl)phenyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
• SMILES: NCC#Cc1ccc(-c2cnc(-n3cnc(CN4CCCC(c5nc(-c6cccs6)cc(=O)[nH]5)C4)c3)nc2)cc1
• InChI: InChI=1S/C30H28N8OS/c31-11-1-4-21-7-9-22(10-8-21)24-15-32-30(33-16-24)38-19-25(34-20-38)18-37-12-2-5-23(17-37)29-35-26(14-28(39)36-29)27-6-3-13-40-27/h3,6-10,13-16,19-20,23H,2,5,11-12,17-18,31H2,(H,35,36,39)
• InChIKey: QQMPSXSYODCBGX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[5-[4-(3-aminoprop-1-ynyl)phenyl]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-[4-(3-aminoprop-1-ynyl)phenyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 155766563) is 2-[1-[[1-[5-[4-(3-aminoprop-1-ynyl)phenyl]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-[4-(3-aminoprop-1-ynyl)phenyl]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-[4-(3-aminoprop-1-ynyl)phenyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is NCC#Cc1ccc(-c2cnc(-n3cnc(CN4CCCC(c5nc(-c6cccs6)cc(=O)[nH]5)C4)c3)nc2)cc1.

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

The InChIKey is QQMPSXSYODCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8OS/c31-11-1-4-21-7-9-22(10-8-21)24-15-32-30(33-16-24)38-19-25(34-20-38)18-37-12-2-5-23(17-37)29-35-26(14-28(39)36-29)27-6-3-13-40-27/h3,6-10,13-16,19-20,23H,2,5,11-12,17-18,31H2,(H,35,36,39).

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

2-[1-[[1-[5-[4-(3-aminoprop-1-ynyl)phenyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 548.68 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[5-[4-(3-aminoprop-1-ynyl)phenyl]pyrimidin-2-yl]imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 155766563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).