8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one

C25H30N8O2 — CID 126670018

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C(O)N2C
InChIInChI=1S/C25H30N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17,25,35H,8-9,12-15,26H2,1-3H3/t17-,25?/m1/s1
InChIKeyOZSLQDGIALONCC-SMFUYQKNSA-N
MW474.57 g/mol
LogP1.45
Rot. Bonds4

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one (PubChem CID 126670018) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one
PubChem CID126670018
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C(O)N2C
InChIInChI=1S/C25H30N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17,25,35H,8-9,12-15,26H2,1-3H3/t17-,25?/m1/s1
InChIKeyOZSLQDGIALONCC-SMFUYQKNSA-N
XLogP1.45
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.45
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-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one with MolForge

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Related Compounds

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
CID 126669826
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-[(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
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;nitric acid
CID 46829548
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid
CID 46829550
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54750507
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
CID 86278935
10-bromo-9-but-2-ynyl-2-methyl-6-[(4-methylquinazolin-2-yl)methyl]-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undeca-1(8),10-dien-7-one
CID 163900565
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;dodecyl hydrogen sulfate
CID 46829696
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile
CID 142202364

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one?
The IUPAC name of 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) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C(O)N2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one?
The InChIKey is OZSLQDGIALONCC-SMFUYQKNSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17,25,35H,8-9,12-15,26H2,1-3H3/t17-,25?/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one has a molecular weight of 474.57 g/mol, XLogP of 1.45, 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-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one is sourced from PubChem (CID 126670018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).