tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate

C33H39ClN6O5 — CID 11467818

About tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate

tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate (PubChem CID 11467818) has the molecular formula C33H39ClN6O5 and a molecular weight of 635.17 g/mol. Its IUPAC name is tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate
• PubChem CID: 11467818
• Molecular Formula: C33H39ClN6O5
• Molecular Weight: 635.17 g/mol
• Exact Mass: 634.27
• IUPAC Name: tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate
• SMILES: Cn1c(Oc2cccc(OC3CC(C(=O)OC(C)(C)C)C3)c2)nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O
• InChI: InChI=1S/C33H39ClN6O5/c1-33(2,3)45-30(42)21-15-25(16-21)43-23-11-7-12-24(17-23)44-32-37-28-27(29(41)38(32)4)40(18-20-9-5-6-13-26(20)34)31(36-28)39-14-8-10-22(35)19-39/h5-7,9,11-13,17,21-22,25H,8,10,14-16,18-19,35H2,1-4H3/t21?,22-,25?/m1/s1
• InChIKey: UOZZPGNVDVLHOF-SMCIBBBJSA-N
• XLogP: 5.05
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.17
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate?

The IUPAC name of tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate (CID 11467818) is tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate is Cn1c(Oc2cccc(OC3CC(C(=O)OC(C)(C)C)C3)c2)nc2nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c2c1=O.

What is the InChIKey of tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate?

The InChIKey is UOZZPGNVDVLHOF-SMCIBBBJSA-N. The full InChI is InChI=1S/C33H39ClN6O5/c1-33(2,3)45-30(42)21-15-25(16-21)43-23-11-7-12-24(17-23)44-32-37-28-27(29(41)38(32)4)40(18-20-9-5-6-13-26(20)34)31(36-28)39-14-8-10-22(35)19-39/h5-7,9,11-13,17,21-22,25H,8,10,14-16,18-19,35H2,1-4H3/t21?,22-,25?/m1/s1.

What are the key properties of tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate?

tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate has a molecular weight of 635.17 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 11467818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).