2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide

C22H29N7O3 — CID 38448878

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C22H29N7O3/c1-25-20-19(21(31)26(2)22(25)32)29(16-24-20)15-18(30)23-9-6-10-27-11-13-28(14-12-27)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,23,30)
InChIKeyBYDVKZJFWGAFKR-UHFFFAOYSA-N
MW439.52 g/mol
LogP-0.24
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide (PubChem CID 38448878) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
PubChem CID38448878
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCCN2CCN(c3ccccc3)CC2)n(C)c1=O
InChIInChI=1S/C22H29N7O3/c1-25-20-19(21(31)26(2)22(25)32)29(16-24-20)15-18(30)23-9-6-10-27-11-13-28(14-12-27)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,23,30)
InChIKeyBYDVKZJFWGAFKR-UHFFFAOYSA-N
XLogP-0.24
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxoquinazolin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46427247
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844053
7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione
CID 70525913
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;methane
CID 161164511
methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate
CID 3771583
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
2-(3-methyl-2-oxoquinoxalin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46295505
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide (CID 38448878) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCCCN2CCN(c3ccccc3)CC2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
The InChIKey is BYDVKZJFWGAFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-25-20-19(21(31)26(2)22(25)32)29(16-24-20)15-18(30)23-9-6-10-27-11-13-28(14-12-27)17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,23,30).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide has a molecular weight of 439.52 g/mol, XLogP of -0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 38448878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).