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

C31H45N7O5 — CID 70823950

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

tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate (PubChem CID 70823950) has the molecular formula C31H45N7O5 and a molecular weight of 595.75 g/mol. Its IUPAC name is tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
• PubChem CID: 70823950
• Molecular Formula: C31H45N7O5
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.35
• IUPAC Name: tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
• SMILES: Cc1nnc(C2CC(N(CC(C)C)C(=O)c3cnc(C(C)(C)C)nc3NCc3ccco3)CN(C(=O)OC(C)(C)C)C2)o1
• InChI: InChI=1S/C31H45N7O5/c1-19(2)16-38(22-13-21(26-36-35-20(3)42-26)17-37(18-22)29(40)43-31(7,8)9)27(39)24-15-33-28(30(4,5)6)34-25(24)32-14-23-11-10-12-41-23/h10-12,15,19,21-22H,13-14,16-18H2,1-9H3,(H,32,33,34)
• InChIKey: KKCJTSYWCIYQEZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 139.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	5.56
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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate (CID 70823950) is tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate is Cc1nnc(C2CC(N(CC(C)C)C(=O)c3cnc(C(C)(C)C)nc3NCc3ccco3)CN(C(=O)OC(C)(C)C)C2)o1.

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

The InChIKey is KKCJTSYWCIYQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N7O5/c1-19(2)16-38(22-13-21(26-36-35-20(3)42-26)17-37(18-22)29(40)43-31(7,8)9)27(39)24-15-33-28(30(4,5)6)34-25(24)32-14-23-11-10-12-41-23/h10-12,15,19,21-22H,13-14,16-18H2,1-9H3,(H,32,33,34).

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

tert-butyl 3-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 595.75 g/mol, XLogP of 5.56, 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-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 70823950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).