8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione

C28H34ClN7O2 — CID 142881436

IUPAC8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione
SMILESC/N=C/c1ccccc1Cn1c(=O)c2c(n(C)c1=O)NC(N1CCCCC(N)C1)N2Cc1ccccc1Cl
InChIInChI=1S/C28H34ClN7O2/c1-31-15-19-9-3-4-10-20(19)16-36-26(37)24-25(33(2)28(36)38)32-27(34-14-8-7-12-22(30)18-34)35(24)17-21-11-5-6-13-23(21)29/h3-6,9-11,13,15,22,27,32H,7-8,12,14,16-18,30H2,1-2H3/b31-15+
InChIKeyXNLTWZUXEFOHSQ-IBBHUPRXSA-N
MW536.08 g/mol
LogP2.83
Rot. Bonds6

About 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione

8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione (PubChem CID 142881436) has the molecular formula C28H34ClN7O2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione
PubChem CID142881436
Molecular FormulaC28H34ClN7O2
Molecular Weight536.08 g/mol
Exact Mass535.25
IUPAC Name8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione
SMILESC/N=C/c1ccccc1Cn1c(=O)c2c(n(C)c1=O)NC(N1CCCCC(N)C1)N2Cc1ccccc1Cl
InChIInChI=1S/C28H34ClN7O2/c1-31-15-19-9-3-4-10-20(19)16-36-26(37)24-25(33(2)28(36)38)32-27(34-14-8-7-12-22(30)18-34)35(24)17-21-11-5-6-13-23(21)29/h3-6,9-11,13,15,22,27,32H,7-8,12,14,16-18,30H2,1-2H3/b31-15+
InChIKeyXNLTWZUXEFOHSQ-IBBHUPRXSA-N
XLogP2.83
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-(thiophen-2-ylmethyl)-8,9-dihydropurine-2,6-dione
CID 10110084
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione
CID 142891448
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
6-[(3R)-3-aminopiperidin-1-yl]-5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68829338
ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate
CID 143196989
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 59990719
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile
CID 70292471
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[[2-[(methylideneamino)methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 126516969
2-[8-(3-aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-pyridin-2-ylacetamide
CID 22508632
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
CID 4220798
1-[(2-chlorophenyl)methyl]-3-methylquinazoline-2,4-dione
CID 944822

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione (CID 142881436) is 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione is C/N=C/c1ccccc1Cn1c(=O)c2c(n(C)c1=O)NC(N1CCCCC(N)C1)N2Cc1ccccc1Cl.
What is the InChIKey of 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione?
The InChIKey is XNLTWZUXEFOHSQ-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H34ClN7O2/c1-31-15-19-9-3-4-10-20(19)16-36-26(37)24-25(33(2)28(36)38)32-27(34-14-8-7-12-22(30)18-34)35(24)17-21-11-5-6-13-23(21)29/h3-6,9-11,13,15,22,27,32H,7-8,12,14,16-18,30H2,1-2H3/b31-15+.
What are the key properties of 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione?
8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione has a molecular weight of 536.08 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminoazepan-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-1-[[2-(methyliminomethyl)phenyl]methyl]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 142881436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).