2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid

C27H34N8O2 — CID 118429315

About 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 118429315) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid
• PubChem CID: 118429315
• Molecular Formula: C27H34N8O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid
• SMILES: NCCCNc1ncc(-c2ccnc(Nc3cccc(CN4C5CCC4CN(CC(=O)O)C5)c3)c2)cn1
• InChI: InChI=1S/C27H34N8O2/c28-8-2-9-30-27-31-13-21(14-32-27)20-7-10-29-25(12-20)33-22-4-1-3-19(11-22)15-35-23-5-6-24(35)17-34(16-23)18-26(36)37/h1,3-4,7,10-14,23-24H,2,5-6,8-9,15-18,28H2,(H,29,33)(H,36,37)(H,30,31,32)
• InChIKey: ZMYYIZJZWIQWKI-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 132.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
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-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid?

The IUPAC name of 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid (CID 118429315) is 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid.

What is the SMILES notation for 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid?

The canonical SMILES for 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid is NCCCNc1ncc(-c2ccnc(Nc3cccc(CN4C5CCC4CN(CC(=O)O)C5)c3)c2)cn1.

What is the InChIKey of 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid?

The InChIKey is ZMYYIZJZWIQWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c28-8-2-9-30-27-31-13-21(14-32-27)20-7-10-29-25(12-20)33-22-4-1-3-19(11-22)15-35-23-5-6-24(35)17-34(16-23)18-26(36)37/h1,3-4,7,10-14,23-24H,2,5-6,8-9,15-18,28H2,(H,29,33)(H,36,37)(H,30,31,32).

What are the key properties of 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid?

2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 502.62 g/mol, XLogP of 2.78, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[3-[[4-[2-(3-aminopropylamino)pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 118429315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).