8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione

C33H31ClN8O2 — CID 66753533

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)n(Cc2nc(-c3ccccc3)c3ccccc3n2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl
InChIInChI=1S/C33H31ClN8O2/c1-39-30-29(41(18-22-12-5-7-15-25(22)34)32(38-30)40-17-9-13-23(35)19-40)31(43)42(33(39)44)20-27-36-26-16-8-6-14-24(26)28(37-27)21-10-3-2-4-11-21/h2-8,10-12,14-16,23H,9,13,17-20,35H2,1H3/t23-/m1/s1
InChIKeyUYBWJWBIKLNUBT-HSZRJFAPSA-N
MW607.12 g/mol
LogP4.18
Rot. Bonds6

About 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione (PubChem CID 66753533) has the molecular formula C33H31ClN8O2 and a molecular weight of 607.12 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione
PubChem CID66753533
Molecular FormulaC33H31ClN8O2
Molecular Weight607.12 g/mol
Exact Mass606.23
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)n(Cc2nc(-c3ccccc3)c3ccccc3n2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl
InChIInChI=1S/C33H31ClN8O2/c1-39-30-29(41(18-22-12-5-7-15-25(22)34)32(38-30)40-17-9-13-23(35)19-40)31(43)42(33(39)44)20-27-36-26-16-8-6-14-24(26)28(37-27)21-10-3-2-4-11-21/h2-8,10-12,14-16,23H,9,13,17-20,35H2,1H3/t23-/m1/s1
InChIKeyUYBWJWBIKLNUBT-HSZRJFAPSA-N
XLogP4.18
TPSA116.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.12
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione (CID 66753533) is 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione is Cn1c(=O)n(Cc2nc(-c3ccccc3)c3ccccc3n2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione?
The InChIKey is UYBWJWBIKLNUBT-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H31ClN8O2/c1-39-30-29(41(18-22-12-5-7-15-25(22)34)32(38-30)40-17-9-13-23(35)19-40)31(43)42(33(39)44)20-27-36-26-16-8-6-14-24(26)28(37-27)21-10-3-2-4-11-21/h2-8,10-12,14-16,23H,9,13,17-20,35H2,1H3/t23-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione has a molecular weight of 607.12 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 66753533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).