N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne

C47H38FN7O — CID 158418264

About N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne

N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne (PubChem CID 158418264) has the molecular formula C47H38FN7O and a molecular weight of 735.87 g/mol. Its IUPAC name is N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne.

Molecular Properties

• Compound Name: N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne
• PubChem CID: 158418264
• Molecular Formula: C47H38FN7O
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.31
• IUPAC Name: N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne
• SMILES: C#CC#CC#CC#CC#CC#CC#C.CCN(CC)C(=O)CN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C33H36FN7O.C14H2/c1-5-40(6-2)30(42)22-39(4)21-24-17-19-41-29(20-24)38-31(26-12-14-27(34)15-13-26)32(41)28-16-18-35-33(37-28)36-23(3)25-10-8-7-9-11-25;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h7-20,23H,5-6,21-22H2,1-4H3,(H,35,36,37);1-2H/t23-;/m0./s1
• InChIKey: HAECQAVAYHSWMZ-BQAIUKQQSA-N
• XLogP: 6.34
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.87
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne?

The IUPAC name of N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne (CID 158418264) is N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne.

What is the SMILES notation for N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne?

The canonical SMILES for N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne is C#CC#CC#CC#CC#CC#CC#C.CCN(CC)C(=O)CN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1.

What is the InChIKey of N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne?

The InChIKey is HAECQAVAYHSWMZ-BQAIUKQQSA-N. The full InChI is InChI=1S/C33H36FN7O.C14H2/c1-5-40(6-2)30(42)22-39(4)21-24-17-19-41-29(20-24)38-31(26-12-14-27(34)15-13-26)32(41)28-16-18-35-33(37-28)36-23(3)25-10-8-7-9-11-25;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h7-20,23H,5-6,21-22H2,1-4H3,(H,35,36,37);1-2H/t23-;/m0./s1.

What are the key properties of N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne?

N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne has a molecular weight of 735.87 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetamide;tetradeca-1,3,5,7,9,11,13-heptayne is sourced from PubChem (CID 158418264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).