8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione

C22H27N7O3 — CID 11351095

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(OC)cn1)c(=O)n2C
InChIInChI=1S/C22H27N7O3/c1-4-5-11-28-18-19(25-21(28)27-10-6-7-15(23)13-27)26(2)22(31)29(20(18)30)14-16-8-9-17(32-3)12-24-16/h8-9,12,15H,6-7,10-11,13-14,23H2,1-3H3
InChIKeyLLTCMSFJBYOGIP-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.30
Rot. Bonds5

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 11351095) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
PubChem CID11351095
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(OC)cn1)c(=O)n2C
InChIInChI=1S/C22H27N7O3/c1-4-5-11-28-18-19(25-21(28)27-10-6-7-15(23)13-27)26(2)22(31)29(20(18)30)14-16-8-9-17(32-3)12-24-16/h8-9,12,15H,6-7,10-11,13-14,23H2,1-3H3
InChIKeyLLTCMSFJBYOGIP-UHFFFAOYSA-N
XLogP0.30
TPSA113.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione (CID 11351095) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(OC)cn1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is LLTCMSFJBYOGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-4-5-11-28-18-19(25-21(28)27-10-6-7-15(23)13-27)26(2)22(31)29(20(18)30)14-16-8-9-17(32-3)12-24-16/h8-9,12,15H,6-7,10-11,13-14,23H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 437.50 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 11351095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).