tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C23H33N9O3 — CID 163967787

About tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 163967787) has the molecular formula C23H33N9O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 163967787
• Molecular Formula: C23H33N9O3
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.27
• IUPAC Name: tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: [H]/N=C/c1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)nc1-c1cnc(N)nc1
• InChI: InChI=1S/C23H33N9O3/c1-23(2,3)35-22(33)32-6-4-16(5-7-32)28-19-17(12-24)18(15-13-26-20(25)27-14-15)29-21(30-19)31-8-10-34-11-9-31/h12-14,16,24H,4-11H2,1-3H3,(H2,25,26,27)(H,28,29,30)/b24-12+
• InChIKey: SNIHUQGMIXCYFM-WYMPLXKRSA-N
• XLogP: 2.16
• TPSA: 155.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 163967787) is tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate is [H]/N=C/c1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)nc1-c1cnc(N)nc1.

What is the InChIKey of tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is SNIHUQGMIXCYFM-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H33N9O3/c1-23(2,3)35-22(33)32-6-4-16(5-7-32)28-19-17(12-24)18(15-13-26-20(25)27-14-15)29-21(30-19)31-8-10-34-11-9-31/h12-14,16,24H,4-11H2,1-3H3,(H2,25,26,27)(H,28,29,30)/b24-12+.

What are the key properties of tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 483.58 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163967787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).