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

C33H39ClN6O5 — CID 11273667

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

butan-2-yl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate (PubChem CID 11273667) has the molecular formula C33H39ClN6O5 and a molecular weight of 635.17 g/mol. Its IUPAC name is butan-2-yl 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: butan-2-yl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate
• PubChem CID: 11273667
• Molecular Formula: C33H39ClN6O5
• Molecular Weight: 635.17 g/mol
• Exact Mass: 634.27
• IUPAC Name: butan-2-yl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate
• SMILES: CCC(C)OC(=O)C1CC(Oc2cccc(Oc3nc4nc(N5CCC[C@@H](N)C5)n(Cc5ccccc5Cl)c4c(=O)n3C)c2)C1
• InChI: InChI=1S/C33H39ClN6O5/c1-4-20(2)43-31(42)22-15-26(16-22)44-24-11-7-12-25(17-24)45-33-37-29-28(30(41)38(33)3)40(18-21-9-5-6-13-27(21)34)32(36-29)39-14-8-10-23(35)19-39/h5-7,9,11-13,17,20,22-23,26H,4,8,10,14-16,18-19,35H2,1-3H3/t20?,22?,23-,26?/m1/s1
• InChIKey: SKCKJECXZSNDBB-HFGOCBDQSA-N
• XLogP: 5.05
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• 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 butan-2-yl 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 butan-2-yl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate (CID 11273667) is butan-2-yl 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 butan-2-yl 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 butan-2-yl 3-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-6-oxopurin-2-yl]oxyphenoxy]cyclobutane-1-carboxylate is CCC(C)OC(=O)C1CC(Oc2cccc(Oc3nc4nc(N5CCC[C@@H](N)C5)n(Cc5ccccc5Cl)c4c(=O)n3C)c2)C1.

What is the InChIKey of butan-2-yl 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 SKCKJECXZSNDBB-HFGOCBDQSA-N. The full InChI is InChI=1S/C33H39ClN6O5/c1-4-20(2)43-31(42)22-15-26(16-22)44-24-11-7-12-25(17-24)45-33-37-29-28(30(41)38(33)3)40(18-21-9-5-6-13-27(21)34)32(36-29)39-14-8-10-23(35)19-39/h5-7,9,11-13,17,20,22-23,26H,4,8,10,14-16,18-19,35H2,1-3H3/t20?,22?,23-,26?/m1/s1.

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

butan-2-yl 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, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 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 11273667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).