benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate

C30H45N11O3 — CID 155298117

About benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate

benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 155298117) has the molecular formula C30H45N11O3 and a molecular weight of 607.76 g/mol. Its IUPAC name is benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate
• PubChem CID: 155298117
• Molecular Formula: C30H45N11O3
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.37
• IUPAC Name: benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate
• SMILES: CNCCCNCCCn1cc(CNc2nc(N)cc(N3CCN(C(=O)CCCC(=O)OCc4ccccc4)CC3)n2)nn1
• InChI: InChI=1S/C30H45N11O3/c1-32-12-6-13-33-14-7-15-41-22-25(37-38-41)21-34-30-35-26(31)20-27(36-30)39-16-18-40(19-17-39)28(42)10-5-11-29(43)44-23-24-8-3-2-4-9-24/h2-4,8-9,20,22,32-33H,5-7,10-19,21,23H2,1H3,(H3,31,34,35,36)
• InChIKey: ZOVRXNADUIQIAR-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 168.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate?

The IUPAC name of benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate (CID 155298117) is benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate.

What is the SMILES notation for benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate?

The canonical SMILES for benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate is CNCCCNCCCn1cc(CNc2nc(N)cc(N3CCN(C(=O)CCCC(=O)OCc4ccccc4)CC3)n2)nn1.

What is the InChIKey of benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate?

The InChIKey is ZOVRXNADUIQIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N11O3/c1-32-12-6-13-33-14-7-15-41-22-25(37-38-41)21-34-30-35-26(31)20-27(36-30)39-16-18-40(19-17-39)28(42)10-5-11-29(43)44-23-24-8-3-2-4-9-24/h2-4,8-9,20,22,32-33H,5-7,10-19,21,23H2,1H3,(H3,31,34,35,36).

What are the key properties of benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate?

benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 607.76 g/mol, XLogP of 1.41, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[4-[6-amino-2-[[1-[3-[3-(methylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 155298117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).