tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate

C35H47N5O4 — CID 175849349

About tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 175849349) has the molecular formula C35H47N5O4 and a molecular weight of 601.79 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 175849349
• Molecular Formula: C35H47N5O4
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.36
• IUPAC Name: tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2nccc(COc3ccc(C(C)(C)c4ccc(OC5CC(N)C5)cc4)cc3)n2)C[C@H](C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H47N5O4/c1-23-20-39(21-24(2)40(23)33(41)44-34(3,4)5)32-37-17-16-28(38-32)22-42-29-12-8-25(9-13-29)35(6,7)26-10-14-30(15-11-26)43-31-18-27(36)19-31/h8-17,23-24,27,31H,18-22,36H2,1-7H3/t23-,24+,27?,31?
• InChIKey: HLMYVNQXWQBIQR-GYJFJUMNSA-N
• XLogP: 6.08
• TPSA: 103.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 175849349) is tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nccc(COc3ccc(C(C)(C)c4ccc(OC5CC(N)C5)cc4)cc3)n2)C[C@H](C)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is HLMYVNQXWQBIQR-GYJFJUMNSA-N. The full InChI is InChI=1S/C35H47N5O4/c1-23-20-39(21-24(2)40(23)33(41)44-34(3,4)5)32-37-17-16-28(38-32)22-42-29-12-8-25(9-13-29)35(6,7)26-10-14-30(15-11-26)43-31-18-27(36)19-31/h8-17,23-24,27,31H,18-22,36H2,1-7H3/t23-,24+,27?,31?.

What are the key properties of tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 601.79 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[4-[[4-[2-[4-(3-aminocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175849349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).