ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate

C25H29BrN6O4 — CID 155545522

IUPACethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)OCC)c(=O)n2C
InChIInChI=1S/C25H29BrN6O4/c1-4-6-12-31-20-21(28-24(31)30-11-7-8-18(27)15-30)29(3)25(35)32(22(20)33)14-16-9-10-17(26)13-19(16)23(34)36-5-2/h9-10,13,18H,5,7-8,11-12,14-15,27H2,1-3H3/t18-/m1/s1
InChIKeyIUIXXBHHDXVGRB-GOSISDBHSA-N
MW557.45 g/mol
LogP1.84
Rot. Bonds6

About ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate

ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate (PubChem CID 155545522) has the molecular formula C25H29BrN6O4 and a molecular weight of 557.45 g/mol. Its IUPAC name is ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate.

Molecular Properties

Compound Nameethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate
PubChem CID155545522
Molecular FormulaC25H29BrN6O4
Molecular Weight557.45 g/mol
Exact Mass556.14
IUPAC Nameethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)OCC)c(=O)n2C
InChIInChI=1S/C25H29BrN6O4/c1-4-6-12-31-20-21(28-24(31)30-11-7-8-18(27)15-30)29(3)25(35)32(22(20)33)14-16-9-10-17(26)13-19(16)23(34)36-5-2/h9-10,13,18H,5,7-8,11-12,14-15,27H2,1-3H3/t18-/m1/s1
InChIKeyIUIXXBHHDXVGRB-GOSISDBHSA-N
XLogP1.84
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate 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 ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate?
The IUPAC name of ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate (CID 155545522) is ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate.
What is the SMILES notation for ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate?
The canonical SMILES for ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)OCC)c(=O)n2C.
What is the InChIKey of ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate?
The InChIKey is IUIXXBHHDXVGRB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29BrN6O4/c1-4-6-12-31-20-21(28-24(31)30-11-7-8-18(27)15-30)29(3)25(35)32(22(20)33)14-16-9-10-17(26)13-19(16)23(34)36-5-2/h9-10,13,18H,5,7-8,11-12,14-15,27H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate?
ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate has a molecular weight of 557.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoate is sourced from PubChem (CID 155545522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).