2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid

C28H38N8O2 — CID 126497735

About 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 126497735) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
• PubChem CID: 126497735
• Molecular Formula: C28H38N8O2
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.31
• IUPAC Name: 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
• SMILES: CNCCCCN(C)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)n2)cn1
• InChI: InChI=1S/C28H38N8O2/c1-29-11-3-4-13-34(2)26-9-8-23(19-31-26)25-10-12-30-28(33-25)32-24-7-5-6-22(18-24)20-35-14-16-36(17-15-35)21-27(37)38/h5-10,12,18-19,29H,3-4,11,13-17,20-21H2,1-2H3,(H,37,38)(H,30,32,33)
• InChIKey: NKBJGPUEDDTQKA-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid (CID 126497735) is 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid is CNCCCCN(C)c1ccc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)CC4)c3)n2)cn1.

What is the InChIKey of 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?

The InChIKey is NKBJGPUEDDTQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-29-11-3-4-13-34(2)26-9-8-23(19-31-26)25-10-12-30-28(33-25)32-24-7-5-6-22(18-24)20-35-14-16-36(17-15-35)21-27(37)38/h5-10,12,18-19,29H,3-4,11,13-17,20-21H2,1-2H3,(H,37,38)(H,30,32,33).

What are the key properties of 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid?

2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 518.67 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[4-[6-[methyl-[4-(methylamino)butyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 126497735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).