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

C27H31N9O — CID 57406803

IUPAC2-[(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
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=NCCCN12
InChIInChI=1S/C27H31N9O/c1-3-4-14-34-23-24(32-27(34)33-13-7-9-19(28)16-33)35-15-8-12-29-26(35)36(25(23)37)17-22-30-18(2)20-10-5-6-11-21(20)31-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
InChIKeyZRWMIHVRYPKICQ-LJQANCHMSA-N
MW497.61 g/mol
LogP2.31
Rot. Bonds4

About 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

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 (PubChem CID 57406803) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID57406803
Molecular FormulaC27H31N9O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name2-[(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
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=NCCCN12
InChIInChI=1S/C27H31N9O/c1-3-4-14-34-23-24(32-27(34)33-13-7-9-19(28)16-33)35-15-8-12-29-26(35)36(25(23)37)17-22-30-18(2)20-10-5-6-11-21(20)31-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
InChIKeyZRWMIHVRYPKICQ-LJQANCHMSA-N
XLogP2.31
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
CID 126669826
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
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
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
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6-[(4,6-dimethylquinazolin-2-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione
CID 57414968
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=NCCCN12.
What is the InChIKey of 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?
The InChIKey is ZRWMIHVRYPKICQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N9O/c1-3-4-14-34-23-24(32-27(34)33-13-7-9-19(28)16-33)35-15-8-12-29-26(35)36(25(23)37)17-22-30-18(2)20-10-5-6-11-21(20)31-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.61 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57406803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).