tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

C33H57N9O6 — CID 146501756

About tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 146501756) has the molecular formula C33H57N9O6 and a molecular weight of 675.88 g/mol. Its IUPAC name is tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 146501756
• Molecular Formula: C33H57N9O6
• Molecular Weight: 675.88 g/mol
• Exact Mass: 675.44
• IUPAC Name: tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1
• InChI: InChI=1S/C33H57N9O6/c1-31(2,3)46-28(43)40-16-10-22(11-17-40)34-25-37-26(35-23-12-18-41(19-13-23)29(44)47-32(4,5)6)39-27(38-25)36-24-14-20-42(21-15-24)30(45)48-33(7,8)9/h22-24H,10-21H2,1-9H3,(H3,34,35,36,37,38,39)
• InChIKey: YEAXBMXOPVDPSX-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 163.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (CID 146501756) is tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1.

What is the InChIKey of tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is YEAXBMXOPVDPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N9O6/c1-31(2,3)46-28(43)40-16-10-22(11-17-40)34-25-37-26(35-23-12-18-41(19-13-23)29(44)47-32(4,5)6)39-27(38-25)36-24-14-20-42(21-15-24)30(45)48-33(7,8)9/h22-24H,10-21H2,1-9H3,(H3,34,35,36,37,38,39).

What are the key properties of tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 675.88 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4,6-bis[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146501756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).