propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate

C32H39ClN6O5 — CID 142960725

About propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate

propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate (PubChem CID 142960725) has the molecular formula C32H39ClN6O5 and a molecular weight of 623.15 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate
• PubChem CID: 142960725
• Molecular Formula: C32H39ClN6O5
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.27
• IUPAC Name: propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate
• SMILES: CC(C)OC(=O)C1CC(Oc2cccc(OC3=Nc4nc(N5CCC[C@@H](N)C5)n(Cc5ccccc5Cl)c4C(O)N3C)c2)C1
• InChI: InChI=1S/C32H39ClN6O5/c1-19(2)42-30(41)21-14-25(15-21)43-23-10-6-11-24(16-23)44-32-36-28-27(29(40)37(32)3)39(17-20-8-4-5-12-26(20)33)31(35-28)38-13-7-9-22(34)18-38/h4-6,8,10-12,16,19,21-22,25,29,40H,7,9,13-15,17-18,34H2,1-3H3/t21?,22-,25?,29?/m1/s1
• InChIKey: MGFMQMGABLFRJY-OCQNNEFVSA-N
• XLogP: 4.62
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate?

The IUPAC name of propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate (CID 142960725) is propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate.

What is the SMILES notation for propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate?

The canonical SMILES for propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate is CC(C)OC(=O)C1CC(Oc2cccc(OC3=Nc4nc(N5CCC[C@@H](N)C5)n(Cc5ccccc5Cl)c4C(O)N3C)c2)C1.

What is the InChIKey of propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate?

The InChIKey is MGFMQMGABLFRJY-OCQNNEFVSA-N. The full InChI is InChI=1S/C32H39ClN6O5/c1-19(2)42-30(41)21-14-25(15-21)43-23-10-6-11-24(16-23)44-32-36-28-27(29(40)37(32)3)39(17-20-8-4-5-12-26(20)33)31(35-28)38-13-7-9-22(34)18-38/h4-6,8,10-12,16,19,21-22,25,29,40H,7,9,13-15,17-18,34H2,1-3H3/t21?,22-,25?,29?/m1/s1.

What are the key properties of propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate?

propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 623.15 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-6-hydroxy-1-methyl-6H-purin-2-yl]oxy]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 142960725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).