2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid

C27H36N8O3 — CID 118429523

About 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid

2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid (PubChem CID 118429523) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid
• PubChem CID: 118429523
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid
• SMILES: COCC(C(=O)O)N1CCN(Cc2cccc(Nc3cc(-c4cnc(NCCCN)nc4)ccn3)c2)CC1
• InChI: InChI=1S/C27H36N8O3/c1-38-19-24(26(36)37)35-12-10-34(11-13-35)18-20-4-2-5-23(14-20)33-25-15-21(6-9-29-25)22-16-31-27(32-17-22)30-8-3-7-28/h2,4-6,9,14-17,24H,3,7-8,10-13,18-19,28H2,1H3,(H,29,33)(H,36,37)(H,30,31,32)
• InChIKey: BNDLVTWJQQMMNZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 141.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid?

The IUPAC name of 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid (CID 118429523) is 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid.

What is the SMILES notation for 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid?

The canonical SMILES for 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid is COCC(C(=O)O)N1CCN(Cc2cccc(Nc3cc(-c4cnc(NCCCN)nc4)ccn3)c2)CC1.

What is the InChIKey of 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid?

The InChIKey is BNDLVTWJQQMMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-38-19-24(26(36)37)35-12-10-34(11-13-35)18-20-4-2-5-23(14-20)33-25-15-21(6-9-29-25)22-16-31-27(32-17-22)30-8-3-7-28/h2,4-6,9,14-17,24H,3,7-8,10-13,18-19,28H2,1H3,(H,29,33)(H,36,37)(H,30,31,32).

What are the key properties of 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid?

2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid has a molecular weight of 520.64 g/mol, XLogP of 2.26, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]-3-methoxypropanoic acid is sourced from PubChem (CID 118429523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).