tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate

C30H43N7O5 — CID 70823906

About tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate

tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate (PubChem CID 70823906) has the molecular formula C30H43N7O5 and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate
• PubChem CID: 70823906
• Molecular Formula: C30H43N7O5
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.33
• IUPAC Name: tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate
• SMILES: CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CC(c2ncon2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H43N7O5/c1-19(2)15-37(21-12-20(24-33-18-41-35-24)16-36(17-21)28(39)42-30(6,7)8)26(38)23-14-32-27(29(3,4)5)34-25(23)31-13-22-10-9-11-40-22/h9-11,14,18-21H,12-13,15-17H2,1-8H3,(H,31,32,34)
• InChIKey: DFAGPPZAVFQZGQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 139.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate (CID 70823906) is tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C1CC(c2ncon2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate?

The InChIKey is DFAGPPZAVFQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O5/c1-19(2)15-37(21-12-20(24-33-18-41-35-24)16-36(17-21)28(39)42-30(6,7)8)26(38)23-14-32-27(29(3,4)5)34-25(23)31-13-22-10-9-11-40-22/h9-11,14,18-21H,12-13,15-17H2,1-8H3,(H,31,32,34).

What are the key properties of tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate?

tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate has a molecular weight of 581.72 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(1,2,4-oxadiazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70823906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).