8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione

C24H28N8O2 — CID 90014231

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione
SMILESCC#CCN1c2c(n(C)c(=O)[nH]c2=O)N(Cc2ncc3ccccc3n2)C1N1CCC[C@@H](N)C1
InChIInChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(33)28-23(34)29(2)22(20)32(24(31)30-11-7-9-17(25)14-30)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,24H,7,9,11-12,14-15,25H2,1-2H3,(H,28,33,34)/t17-,24?/m1/s1
InChIKeyWIANMEUUIOONQL-BPNWFJGMSA-N
MW460.54 g/mol
LogP0.57
Rot. Bonds4

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione (PubChem CID 90014231) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione
PubChem CID90014231
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione
SMILESCC#CCN1c2c(n(C)c(=O)[nH]c2=O)N(Cc2ncc3ccccc3n2)C1N1CCC[C@@H](N)C1
InChIInChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(33)28-23(34)29(2)22(20)32(24(31)30-11-7-9-17(25)14-30)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,24H,7,9,11-12,14-15,25H2,1-2H3,(H,28,33,34)/t17-,24?/m1/s1
InChIKeyWIANMEUUIOONQL-BPNWFJGMSA-N
XLogP0.57
TPSA116.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione (CID 90014231) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione is CC#CCN1c2c(n(C)c(=O)[nH]c2=O)N(Cc2ncc3ccccc3n2)C1N1CCC[C@@H](N)C1.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione?
The InChIKey is WIANMEUUIOONQL-BPNWFJGMSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(33)28-23(34)29(2)22(20)32(24(31)30-11-7-9-17(25)14-30)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,24H,7,9,11-12,14-15,25H2,1-2H3,(H,28,33,34)/t17-,24?/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione has a molecular weight of 460.54 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione is sourced from PubChem (CID 90014231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).