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

C26H35N9O2 — CID 118428065

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

2-[4-[[4-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 118428065) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[4-[[4-[[4-[6-[methyl-[3-(methylamino)propyl]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-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
• PubChem CID: 118428065
• Molecular Formula: C26H35N9O2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.29
• IUPAC Name: 2-[4-[[4-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
• SMILES: CNCCCN(C)c1ccc(-c2ccnc(Nc3ccnc(CN4CCN(CC(=O)O)CC4)c3)n2)cn1
• InChI: InChI=1S/C26H35N9O2/c1-27-8-3-11-33(2)24-5-4-20(17-30-24)23-7-10-29-26(32-23)31-21-6-9-28-22(16-21)18-34-12-14-35(15-13-34)19-25(36)37/h4-7,9-10,16-17,27H,3,8,11-15,18-19H2,1-2H3,(H,36,37)(H,28,29,31,32)
• InChIKey: PJOXYZLWONGJCY-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 122.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
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-[[4-[[4-[6-[methyl-[3-(methylamino)propyl]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-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid (CID 118428065) is 2-[4-[[4-[[4-[6-[methyl-[3-(methylamino)propyl]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-[3-(methylamino)propyl]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-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid is CNCCCN(C)c1ccc(-c2ccnc(Nc3ccnc(CN4CCN(CC(=O)O)CC4)c3)n2)cn1.

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

The InChIKey is PJOXYZLWONGJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2/c1-27-8-3-11-33(2)24-5-4-20(17-30-24)23-7-10-29-26(32-23)31-21-6-9-28-22(16-21)18-34-12-14-35(15-13-34)19-25(36)37/h4-7,9-10,16-17,27H,3,8,11-15,18-19H2,1-2H3,(H,36,37)(H,28,29,31,32).

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

2-[4-[[4-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 505.63 g/mol, XLogP of 1.93, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-[6-[methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 118428065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).