N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide

C40H49N7O5 — CID 6678025

About N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide

N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 6678025) has the molecular formula C40H49N7O5 and a molecular weight of 707.88 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 6678025
• Molecular Formula: C40H49N7O5
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.38
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C40H49N7O5/c41-34-11-5-6-12-35(34)45-38(50)14-4-2-1-3-13-37(49)44-32-10-7-9-31(25-32)39-51-33(26-36(52-39)30-17-15-29(28-48)16-18-30)27-46-21-23-47(24-22-46)40-42-19-8-20-43-40/h5-12,15-20,25,33,36,39,48H,1-4,13-14,21-24,26-28,41H2,(H,44,49)(H,45,50)/t33-,36+,39+/m0/s1
• InChIKey: BGPYHYPFQQTBKZ-QEZWGBTOSA-N
• XLogP: 5.84
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 6678025) is N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc([C@@H]2O[C@H](CN3CCN(c4ncccn4)CC3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

The InChIKey is BGPYHYPFQQTBKZ-QEZWGBTOSA-N. The full InChI is InChI=1S/C40H49N7O5/c41-34-11-5-6-12-35(34)45-38(50)14-4-2-1-3-13-37(49)44-32-10-7-9-31(25-32)39-51-33(26-36(52-39)30-17-15-29(28-48)16-18-30)27-46-21-23-47(24-22-46)40-42-19-8-20-43-40/h5-12,15-20,25,33,36,39,48H,1-4,13-14,21-24,26-28,41H2,(H,44,49)(H,45,50)/t33-,36+,39+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide?

N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 707.88 g/mol, XLogP of 5.84, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 6678025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).