2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

C23H27N9O — CID 57406994

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3C)N3CCN=C23)nc2ccccc12
InChIInChI=1S/C23H27N9O/c1-14-16-7-3-4-8-17(16)27-18(26-14)13-32-21(33)19-20(31-11-9-25-22(31)32)28-23(29(19)2)30-10-5-6-15(24)12-30/h3-4,7-8,15H,5-6,9-13,24H2,1-2H3/t15-/m1/s1
InChIKeyGNDKRRZPFBIOFL-OAHLLOKOSA-N
MW445.53 g/mol
LogP1.43
Rot. Bonds3

About 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 57406994) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID57406994
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3C)N3CCN=C23)nc2ccccc12
InChIInChI=1S/C23H27N9O/c1-14-16-7-3-4-8-17(16)27-18(26-14)13-32-21(33)19-20(31-11-9-25-22(31)32)28-23(29(19)2)30-10-5-6-15(24)12-30/h3-4,7-8,15H,5-6,9-13,24H2,1-2H3/t15-/m1/s1
InChIKeyGNDKRRZPFBIOFL-OAHLLOKOSA-N
XLogP1.43
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 57406994) is 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3C)N3CCN=C23)nc2ccccc12.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is GNDKRRZPFBIOFL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N9O/c1-14-16-7-3-4-8-17(16)27-18(26-14)13-32-21(33)19-20(31-11-9-25-22(31)32)28-23(29(19)2)30-10-5-6-15(24)12-30/h3-4,7-8,15H,5-6,9-13,24H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 445.53 g/mol, XLogP of 1.43, 3 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-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57406994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).