8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione

C22H26N8O2 — CID 91555783

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione
SMILES[H]/N=C1\C=CC(Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC#CC)n(C)c2=O)=C\C1=N/[H]
InChIInChI=1S/C22H26N8O2/c1-3-4-10-29-18-19(26-21(29)28-9-5-6-15(23)13-28)27(2)22(32)30(20(18)31)12-14-7-8-16(24)17(25)11-14/h7-8,11,15,24-25H,5-6,9-10,12-13,23H2,1-2H3/b24-16+,25-17+
InChIKeyXUXYROLSEZZWSU-MUPYBJATSA-N
MW434.50 g/mol
LogP0.38
Rot. Bonds4

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione (PubChem CID 91555783) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione
PubChem CID91555783
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione
SMILES[H]/N=C1\C=CC(Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC#CC)n(C)c2=O)=C\C1=N/[H]
InChIInChI=1S/C22H26N8O2/c1-3-4-10-29-18-19(26-21(29)28-9-5-6-15(23)13-28)27(2)22(32)30(20(18)31)12-14-7-8-16(24)17(25)11-14/h7-8,11,15,24-25H,5-6,9-10,12-13,23H2,1-2H3/b24-16+,25-17+
InChIKeyXUXYROLSEZZWSU-MUPYBJATSA-N
XLogP0.38
TPSA138.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione
CID 68568915
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
CID 11351095
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
CID 11396739

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione (CID 91555783) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione is [H]/N=C1\C=CC(Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC#CC)n(C)c2=O)=C\C1=N/[H].
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is XUXYROLSEZZWSU-MUPYBJATSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-3-4-10-29-18-19(26-21(29)28-9-5-6-15(23)13-28)27(2)22(32)30(20(18)31)12-14-7-8-16(24)17(25)11-14/h7-8,11,15,24-25H,5-6,9-10,12-13,23H2,1-2H3/b24-16+,25-17+.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 434.50 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 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-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 91555783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).