tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate

C30H36FN9O4 — CID 171477928

About tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 171477928) has the molecular formula C30H36FN9O4 and a molecular weight of 605.68 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 171477928
• Molecular Formula: C30H36FN9O4
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.29
• IUPAC Name: tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: Cc1cc(-c2nc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)ncc2F)ccc1CNC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C30H36FN9O4/c1-17-10-18(8-9-19(17)11-32-25(41)24-37-26(44-38-24)29(2,3)4)23-22(31)13-33-27(36-23)35-20-12-34-40(14-20)21-15-39(16-21)28(42)43-30(5,6)7/h8-10,12-14,21H,11,15-16H2,1-7H3,(H,32,41)(H,33,35,36)
• InChIKey: MQUCYPQMGFAUEN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 153.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate (CID 171477928) is tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate is Cc1cc(-c2nc(Nc3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)ncc2F)ccc1CNC(=O)c1noc(C(C)(C)C)n1.

What is the InChIKey of tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is MQUCYPQMGFAUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O4/c1-17-10-18(8-9-19(17)11-32-25(41)24-37-26(44-38-24)29(2,3)4)23-22(31)13-33-27(36-23)35-20-12-34-40(14-20)21-15-39(16-21)28(42)43-30(5,6)7/h8-10,12-14,21H,11,15-16H2,1-7H3,(H,32,41)(H,33,35,36).

What are the key properties of tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 605.68 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171477928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).