1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

C25H44N10O2 — CID 145051823

About 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 145051823) has the molecular formula C25H44N10O2 and a molecular weight of 516.70 g/mol. Its IUPAC name is 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
• PubChem CID: 145051823
• Molecular Formula: C25H44N10O2
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.36
• IUPAC Name: 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
• SMILES: CCCC(CC)NCCCNCCCn1cc(CNc2nc(N)cc(N3CCC(C(=O)O)CC3)n2)nn1
• InChI: InChI=1S/C25H44N10O2/c1-3-7-20(4-2)28-12-5-10-27-11-6-13-35-18-21(32-33-35)17-29-25-30-22(26)16-23(31-25)34-14-8-19(9-15-34)24(36)37/h16,18-20,27-28H,3-15,17H2,1-2H3,(H,36,37)(H3,26,29,30,31)
• InChIKey: VRBXWDSGWJHARJ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 159.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 145051823) is 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is CCCC(CC)NCCCNCCCn1cc(CNc2nc(N)cc(N3CCC(C(=O)O)CC3)n2)nn1.

What is the InChIKey of 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?

The InChIKey is VRBXWDSGWJHARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N10O2/c1-3-7-20(4-2)28-12-5-10-27-11-6-13-35-18-21(32-33-35)17-29-25-30-22(26)16-23(31-25)34-14-8-19(9-15-34)24(36)37/h16,18-20,27-28H,3-15,17H2,1-2H3,(H,36,37)(H3,26,29,30,31).

What are the key properties of 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?

1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 516.70 g/mol, XLogP of 2.10, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 145051823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).