pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate

C23H27N7O4 — CID 68829423

IUPACpyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)OCc1ccccn1)c(=O)n2C
InChIInChI=1S/C23H27N7O4/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-16(24)13-28)27(2)23(33)30(21(19)32)14-18(31)34-15-17-9-5-6-10-25-17/h5-6,9-10,16H,7-8,11-15,24H2,1-2H3
InChIKeyHMHAAUBQLQVJDZ-UHFFFAOYSA-N
MW465.51 g/mol
LogP-0.01
Rot. Bonds6

About pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate

pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate (PubChem CID 68829423) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate
PubChem CID68829423
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Namepyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)OCc1ccccn1)c(=O)n2C
InChIInChI=1S/C23H27N7O4/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-16(24)13-28)27(2)23(33)30(21(19)32)14-18(31)34-15-17-9-5-6-10-25-17/h5-6,9-10,16H,7-8,11-15,24H2,1-2H3
InChIKeyHMHAAUBQLQVJDZ-UHFFFAOYSA-N
XLogP-0.01
TPSA130.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate?
The IUPAC name of pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate (CID 68829423) is pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate.
What is the SMILES notation for pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate?
The canonical SMILES for pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)OCc1ccccn1)c(=O)n2C.
What is the InChIKey of pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate?
The InChIKey is HMHAAUBQLQVJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-16(24)13-28)27(2)23(33)30(21(19)32)14-18(31)34-15-17-9-5-6-10-25-17/h5-6,9-10,16H,7-8,11-15,24H2,1-2H3.
What are the key properties of pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate?
pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate has a molecular weight of 465.51 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]acetate is sourced from PubChem (CID 68829423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).