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

C29H31N9O — CID 57406990

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-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)n3Cc3ccccc3)N3CCN=C23)nc2ccccc12
InChIInChI=1S/C29H31N9O/c1-19-22-11-5-6-12-23(22)33-24(32-19)18-38-27(39)25-26(36-15-13-31-28(36)38)34-29(35-14-7-10-21(30)17-35)37(25)16-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-18,30H2,1H3/t21-/m1/s1
InChIKeyMNNYDJITSGUEIZ-OAQYLSRUSA-N
MW521.63 g/mol
LogP2.94
Rot. Bonds5

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

2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 57406990) has the molecular formula C29H31N9O and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-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-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID57406990
Molecular FormulaC29H31N9O
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-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)n3Cc3ccccc3)N3CCN=C23)nc2ccccc12
InChIInChI=1S/C29H31N9O/c1-19-22-11-5-6-12-23(22)33-24(32-19)18-38-27(39)25-26(36-15-13-31-28(36)38)34-29(35-14-7-10-21(30)17-35)37(25)16-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-18,30H2,1H3/t21-/m1/s1
InChIKeyMNNYDJITSGUEIZ-OAQYLSRUSA-N
XLogP2.94
TPSA108.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 52.94
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-benzyl-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-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 57406990) is 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-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-benzyl-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-benzyl-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)n3Cc3ccccc3)N3CCN=C23)nc2ccccc12.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is MNNYDJITSGUEIZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31N9O/c1-19-22-11-5-6-12-23(22)33-24(32-19)18-38-27(39)25-26(36-15-13-31-28(36)38)34-29(35-14-7-10-21(30)17-35)37(25)16-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-18,30H2,1H3/t21-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 521.63 g/mol, XLogP of 2.94, 5 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-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 57406990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).