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

C33H36FN7O — CID 58824474

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

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 (PubChem CID 58824474) has the molecular formula C33H36FN7O and a molecular weight of 565.70 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.

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
• PubChem CID: 58824474
• Molecular Formula: C33H36FN7O
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.30
• 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
• SMILES: CCN(CC)C(=O)CN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C33H36FN7O/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/h7-20,23H,5-6,21-22H2,1-4H3,(H,35,36,37)/t23-/m0/s1
• InChIKey: QGUMDWPUTVJJPQ-QHCPKHFHSA-N
• XLogP: 6.07
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 58824474) 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.

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?

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 is 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?

The InChIKey is QGUMDWPUTVJJPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H36FN7O/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/h7-20,23H,5-6,21-22H2,1-4H3,(H,35,36,37)/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?

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 has a molecular weight of 565.70 g/mol, XLogP of 6.07, 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 is sourced from PubChem (CID 58824474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).