methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate

C22H26N6O5 — CID 68860125

IUPACmethyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(C(=O)OC)o1)c(=O)n2C
InChIInChI=1S/C22H26N6O5/c1-4-5-11-27-17-18(24-21(27)26-10-6-7-14(23)12-26)25(2)22(31)28(19(17)29)13-15-8-9-16(33-15)20(30)32-3/h8-9,14H,6-7,10-13,23H2,1-3H3
InChIKeyTWKPVRPBEXUMDB-UHFFFAOYSA-N
MW454.49 g/mol
LogP0.28
Rot. Bonds5

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

methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate (PubChem CID 68860125) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate
PubChem CID68860125
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Namemethyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(C(=O)OC)o1)c(=O)n2C
InChIInChI=1S/C22H26N6O5/c1-4-5-11-27-17-18(24-21(27)26-10-6-7-14(23)12-26)25(2)22(31)28(19(17)29)13-15-8-9-16(33-15)20(30)32-3/h8-9,14H,6-7,10-13,23H2,1-3H3
InChIKeyTWKPVRPBEXUMDB-UHFFFAOYSA-N
XLogP0.28
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate (CID 68860125) is methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(C(=O)OC)o1)c(=O)n2C.
What is the InChIKey of methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is TWKPVRPBEXUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-4-5-11-27-17-18(24-21(27)26-10-6-7-14(23)12-26)25(2)22(31)28(19(17)29)13-15-8-9-16(33-15)20(30)32-3/h8-9,14H,6-7,10-13,23H2,1-3H3.
What are the key properties of methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 68860125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).