tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate

C24H31ClN8O5 — CID 86641071

About tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate (PubChem CID 86641071) has the molecular formula C24H31ClN8O5 and a molecular weight of 547.02 g/mol. Its IUPAC name is tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate
• PubChem CID: 86641071
• Molecular Formula: C24H31ClN8O5
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.21
• IUPAC Name: tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(/N=C(\NC(=O)OCc2ccccc2)NC(=O)c2nc(Cl)c(N)nc2N)CC1
• InChI: InChI=1S/C24H31ClN8O5/c1-24(2,3)38-23(36)33-11-9-15(10-12-33)28-21(32-22(35)37-13-14-7-5-4-6-8-14)31-20(34)16-18(26)30-19(27)17(25)29-16/h4-8,15H,9-13H2,1-3H3,(H4,26,27,30)(H2,28,31,32,34,35)
• InChIKey: PRTOSCJDXUSVMP-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 187.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate (CID 86641071) is tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C(\NC(=O)OCc2ccccc2)NC(=O)c2nc(Cl)c(N)nc2N)CC1.

What is the InChIKey of tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate?

The InChIKey is PRTOSCJDXUSVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8O5/c1-24(2,3)38-23(36)33-11-9-15(10-12-33)28-21(32-22(35)37-13-14-7-5-4-6-8-14)31-20(34)16-18(26)30-19(27)17(25)29-16/h4-8,15H,9-13H2,1-3H3,(H4,26,27,30)(H2,28,31,32,34,35).

What are the key properties of tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate?

tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate has a molecular weight of 547.02 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86641071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).