1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione

C21H27N7O3 — CID 23878240

IUPAC1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCc1cccc(CN2CCCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)n1
InChIInChI=1S/C21H27N7O3/c1-15-6-4-7-16(23-15)12-26-8-5-9-27(11-10-26)17(29)13-28-14-22-19-18(28)20(30)25(3)21(31)24(19)2/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyPNWLYTJTQSIXSR-UHFFFAOYSA-N
MW425.49 g/mol
LogP-0.13
Rot. Bonds4

About 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione (PubChem CID 23878240) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione
PubChem CID23878240
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione
SMILESCc1cccc(CN2CCCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)n1
InChIInChI=1S/C21H27N7O3/c1-15-6-4-7-16(23-15)12-26-8-5-9-27(11-10-26)17(29)13-28-14-22-19-18(28)20(30)25(3)21(31)24(19)2/h4,6-7,14H,5,8-13H2,1-3H3
InChIKeyPNWLYTJTQSIXSR-UHFFFAOYSA-N
XLogP-0.13
TPSA98.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione with MolForge

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Related Compounds

7-[2-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23966399
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 3856684
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596
2-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]benzamide
CID 23853459
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
1,3-dimethyl-7-[2-oxo-2-(4-quinoxalin-2-yloxypiperidin-1-yl)ethyl]purine-2,6-dione
CID 90559993

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione (CID 23878240) is 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione is Cc1cccc(CN2CCCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)n1.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione?
The InChIKey is PNWLYTJTQSIXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-15-6-4-7-16(23-15)12-26-8-5-9-27(11-10-26)17(29)13-28-14-22-19-18(28)20(30)25(3)21(31)24(19)2/h4,6-7,14H,5,8-13H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione has a molecular weight of 425.49 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 23878240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).