2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde

C32H33N7O2 — CID 146486584

About 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde

2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde (PubChem CID 146486584) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
• PubChem CID: 146486584
• Molecular Formula: C32H33N7O2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.27
• IUPAC Name: 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CC=O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
• InChI: InChI=1S/C32H33N7O2/c1-21-20-41-30-8-7-26(16-28(21)30)29-17-31(37-23(3)36-29)35-22(2)24-5-4-6-25(15-24)27-18-33-32(34-19-27)39-11-9-38(10-12-39)13-14-40/h4-8,14-20,22H,9-13H2,1-3H3,(H,35,36,37)/t22-/m0/s1
• InChIKey: PEBSDVRLWWFBKS-QFIPXVFZSA-N
• XLogP: 5.46
• TPSA: 100.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde (CID 146486584) is 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CC=O)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.

What is the InChIKey of 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde?

The InChIKey is PEBSDVRLWWFBKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-21-20-41-30-8-7-26(16-28(21)30)29-17-31(37-23(3)36-29)35-22(2)24-5-4-6-25(15-24)27-18-33-32(34-19-27)39-11-9-38(10-12-39)13-14-40/h4-8,14-20,22H,9-13H2,1-3H3,(H,35,36,37)/t22-/m0/s1.

What are the key properties of 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde?

2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde has a molecular weight of 547.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 146486584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).