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

C30H38N10O3 — CID 132585244

IUPAC8-[(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
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)no3)CC1)c(=O)n2C
InChIInChI=1S/C30H38N10O3/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/t23-/m1/s1
InChIKeySIDICARXPRUZQI-HSZRJFAPSA-N
MW586.70 g/mol
LogP1.11
Rot. Bonds8

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

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 (PubChem CID 132585244) has the molecular formula C30H38N10O3 and a molecular weight of 586.70 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.

Molecular Properties

Compound Name8-[(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
PubChem CID132585244
Molecular FormulaC30H38N10O3
Molecular Weight586.70 g/mol
Exact Mass586.31
IUPAC Name8-[(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
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)no3)CC1)c(=O)n2C
InChIInChI=1S/C30H38N10O3/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/t23-/m1/s1
InChIKeySIDICARXPRUZQI-HSZRJFAPSA-N
XLogP1.11
TPSA136.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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?
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 (CID 132585244) 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.
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?
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 is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)no3)CC1)c(=O)n2C.
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?
The InChIKey is SIDICARXPRUZQI-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H38N10O3/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/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?
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 has a molecular weight of 586.70 g/mol, XLogP of 1.11, 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 is sourced from PubChem (CID 132585244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).