8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione

C24H28N8O2 — CID 126962038

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCC#CCN1C(N2CCC[C@@H](N)C2)=NC2C1C(=O)N(Cc1ncc3ccccc3n1)C(=O)N2C
InChIInChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(28-23(31)30-11-7-9-17(25)14-30)29(2)24(34)32(22(20)33)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,20-21H,7,9,11-12,14-15,25H2,1-2H3/t17-,20?,21?/m1/s1
InChIKeyXUCLJDGNGBEUQQ-MDMXATFFSA-N
MW460.54 g/mol
LogP0.84
Rot. Bonds3

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 126962038) 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-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
PubChem CID126962038
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione
SMILESCC#CCN1C(N2CCC[C@@H](N)C2)=NC2C1C(=O)N(Cc1ncc3ccccc3n1)C(=O)N2C
InChIInChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(28-23(31)30-11-7-9-17(25)14-30)29(2)24(34)32(22(20)33)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,20-21H,7,9,11-12,14-15,25H2,1-2H3/t17-,20?,21?/m1/s1
InChIKeyXUCLJDGNGBEUQQ-MDMXATFFSA-N
XLogP0.84
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione
CID 126962035
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
CID 126669826
6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 143623826
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione
CID 90014231
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 70315566
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one
CID 126670018
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57378228
2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054449
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
CID 57406803
2-[[6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-7-cyano-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]quinoline-3-carbonitrile
CID 24856019

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione (CID 126962038) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione is CC#CCN1C(N2CCC[C@@H](N)C2)=NC2C1C(=O)N(Cc1ncc3ccccc3n1)C(=O)N2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is XUCLJDGNGBEUQQ-MDMXATFFSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-3-4-12-31-20-21(28-23(31)30-11-7-9-17(25)14-30)29(2)24(34)32(22(20)33)15-19-26-13-16-8-5-6-10-18(16)27-19/h5-6,8,10,13,17,20-21H,7,9,11-12,14-15,25H2,1-2H3/t17-,20?,21?/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 460.54 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-(quinazolin-2-ylmethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 126962038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).