8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C38H47IN12O4 — CID 157165885

IUPAC8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC(N)C3)n2Cc2ccccc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CC[C@H](N)C3)n2Cc2ccccc2I)n(C)c1=O
InChIInChI=1S/C20H26N6O2.C18H21IN6O2/c1-23-17-16(18(27)24(2)20(23)28)26(12-14-8-4-3-5-9-14)19(22-17)25-11-7-6-10-15(21)13-25;1-22-15-14(16(26)23(2)18(22)27)25(9-11-5-3-4-6-13(11)19)17(21-15)24-8-7-12(20)10-24/h3-5,8-9,15H,6-7,10-13,21H2,1-2H3;3-6,12H,7-10,20H2,1-2H3/t;12-/m.0/s1
InChIKeyAMXCXYPVNHNPFL-WKEFIFSLSA-N
MW862.78 g/mol
LogP1.42
Rot. Bonds6

About 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 157165885) has the molecular formula C38H47IN12O4 and a molecular weight of 862.78 g/mol. Its IUPAC name is 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID157165885
Molecular FormulaC38H47IN12O4
Molecular Weight862.78 g/mol
Exact Mass862.29
IUPAC Name8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCCCC(N)C3)n2Cc2ccccc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CC[C@H](N)C3)n2Cc2ccccc2I)n(C)c1=O
InChIInChI=1S/C20H26N6O2.C18H21IN6O2/c1-23-17-16(18(27)24(2)20(23)28)26(12-14-8-4-3-5-9-14)19(22-17)25-11-7-6-10-15(21)13-25;1-22-15-14(16(26)23(2)18(22)27)25(9-11-5-3-4-6-13(11)19)17(21-15)24-8-7-12(20)10-24/h3-5,8-9,15H,6-7,10-13,21H2,1-2H3;3-6,12H,7-10,20H2,1-2H3/t;12-/m.0/s1
InChIKeyAMXCXYPVNHNPFL-WKEFIFSLSA-N
XLogP1.42
TPSA182.16 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.78
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 57498802
8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 57499262
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
8-(3-aminopiperidin-1-yl)-7-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
CID 90809123
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 89289254
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 22508586
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 157165885) is 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCCC(N)C3)n2Cc2ccccc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CC[C@H](N)C3)n2Cc2ccccc2I)n(C)c1=O.
What is the InChIKey of 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is AMXCXYPVNHNPFL-WKEFIFSLSA-N. The full InChI is InChI=1S/C20H26N6O2.C18H21IN6O2/c1-23-17-16(18(27)24(2)20(23)28)26(12-14-8-4-3-5-9-14)19(22-17)25-11-7-6-10-15(21)13-25;1-22-15-14(16(26)23(2)18(22)27)25(9-11-5-3-4-6-13(11)19)17(21-15)24-8-7-12(20)10-24/h3-5,8-9,15H,6-7,10-13,21H2,1-2H3;3-6,12H,7-10,20H2,1-2H3/t;12-/m.0/s1.
What are the key properties of 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 862.78 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 157165885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).