ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C27H46N10O2 — CID 118965337

About ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 118965337) has the molecular formula C27H46N10O2 and a molecular weight of 542.73 g/mol. Its IUPAC name is ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118965337
• Molecular Formula: C27H46N10O2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.38
• IUPAC Name: ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
• InChI: InChI=1S/C27H46N10O2/c1-2-39-27(38)36-18-11-23(12-19-36)32-25-10-16-30-26(33-25)31-20-24-21-37(35-34-24)17-7-14-28-13-6-15-29-22-8-4-3-5-9-22/h10,16,21-23,28-29H,2-9,11-15,17-20H2,1H3,(H2,30,31,32,33)
• InChIKey: BYCCEYZIXKDHCN-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 134.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
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 ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 118965337) is ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1.

What is the InChIKey of ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is BYCCEYZIXKDHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N10O2/c1-2-39-27(38)36-18-11-23(12-19-36)32-25-10-16-30-26(33-25)31-20-24-21-37(35-34-24)17-7-14-28-13-6-15-29-22-8-4-3-5-9-22/h10,16,21-23,28-29H,2-9,11-15,17-20H2,1H3,(H2,30,31,32,33).

What are the key properties of ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 542.73 g/mol, XLogP of 3.01, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118965337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).