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

C27H36N8O2 — CID 153160271

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

2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 153160271) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
• PubChem CID: 153160271
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: 2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
• SMILES: CCCCCN(C)c1ccc(-c2ccnc(Nc3ccnc(CN4CCN(CC(=O)O)CC4)c3)n2)cn1
• InChI: InChI=1S/C27H36N8O2/c1-3-4-5-12-33(2)25-7-6-21(18-30-25)24-9-11-29-27(32-24)31-22-8-10-28-23(17-22)19-34-13-15-35(16-14-34)20-26(36)37/h6-11,17-18H,3-5,12-16,19-20H2,1-2H3,(H,36,37)(H,28,29,31,32)
• InChIKey: WCFNAIQMKQSVMH-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid (CID 153160271) is 2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid is CCCCCN(C)c1ccc(-c2ccnc(Nc3ccnc(CN4CCN(CC(=O)O)CC4)c3)n2)cn1.

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

The InChIKey is WCFNAIQMKQSVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-3-4-5-12-33(2)25-7-6-21(18-30-25)24-9-11-29-27(32-24)31-22-8-10-28-23(17-22)19-34-13-15-35(16-14-34)20-26(36)37/h6-11,17-18H,3-5,12-16,19-20H2,1-2H3,(H,36,37)(H,28,29,31,32).

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

2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 504.64 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-[6-[methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 153160271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).