8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride

C30H39ClN10O3 — CID 162658785

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride (PubChem CID 162658785) has the molecular formula C30H39ClN10O3 and a molecular weight of 623.16 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride
• PubChem CID: 162658785
• Molecular Formula: C30H39ClN10O3
• Molecular Weight: 623.16 g/mol
• Exact Mass: 622.29
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)no3)CC1)c(=O)n2C.Cl
• InChI: InChI=1S/C30H38N10O3.ClH/c1-3-4-15-39-24-26(33-28(39)38-14-8-12-23(31)21-38)35(2)30(42)40(27(24)41)16-9-13-36-17-19-37(20-18-36)29-32-25(34-43-29)22-10-6-5-7-11-22;/h5-7,10-11,23H,8-9,12-21,31H2,1-2H3;1H/t23-;/m1./s1
• InChIKey: MDPRVNWAAZZTJY-GNAFDRTKSA-N
• XLogP: 1.53
• TPSA: 136.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.16
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride?

The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride (CID 162658785) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride.

What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride?

The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)no3)CC1)c(=O)n2C.Cl.

What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride?

The InChIKey is MDPRVNWAAZZTJY-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H38N10O3.ClH/c1-3-4-15-39-24-26(33-28(39)38-14-8-12-23(31)21-38)35(2)30(42)40(27(24)41)16-9-13-36-17-19-37(20-18-36)29-32-25(34-43-29)22-10-6-5-7-11-22;/h5-7,10-11,23H,8-9,12-21,31H2,1-2H3;1H/t23-;/m1./s1.

What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride?

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride has a molecular weight of 623.16 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]propyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 162658785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).