9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one

C13H13N5O2 — CID 175848647

IUPAC9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C13H13N5O2/c1-2-3-11(19)17-5-4-9(7-17)18-12-10(16-13(18)20)6-14-8-15-12/h6,8-9H,4-5,7H2,1H3,(H,16,20)
InChIKeyUXQBDINJLHKLFM-UHFFFAOYSA-N
MW271.28 g/mol
LogP-0.08
Rot. Bonds1

About 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one

9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one (PubChem CID 175848647) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one
PubChem CID175848647
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)[nH]c3cncnc32)C1
InChIInChI=1S/C13H13N5O2/c1-2-3-11(19)17-5-4-9(7-17)18-12-10(16-13(18)20)6-14-8-15-12/h6,8-9H,4-5,7H2,1H3,(H,16,20)
InChIKeyUXQBDINJLHKLFM-UHFFFAOYSA-N
XLogP-0.08
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-7H-purin-8-one
CID 53181108
9-(1-methylsulfonylpiperidin-4-yl)-7H-purin-8-one
CID 141313318
9-[1-(thiophene-2-carbonyl)piperidin-4-yl]-7H-purin-8-one
CID 53181148
9-(oxan-4-yl)-7H-purin-8-one
CID 71061782
9-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-7H-purin-8-one
CID 53181149
9-[1-[3-chloro-5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]-7H-purin-8-one
CID 10025567
9-[1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-7H-purin-8-one
CID 53181119
9-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-7H-purin-8-one
CID 95105404
(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid
CID 146451001
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-cyclohexyloxyphenyl)purin-8-one
CID 89455060
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338

Frequently Asked Questions

What is the IUPAC name of 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one?
The IUPAC name of 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one (CID 175848647) is 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one.
What is the SMILES notation for 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one?
The canonical SMILES for 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one is CC#CC(=O)N1CCC(n2c(=O)[nH]c3cncnc32)C1.
What is the InChIKey of 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one?
The InChIKey is UXQBDINJLHKLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-2-3-11(19)17-5-4-9(7-17)18-12-10(16-13(18)20)6-14-8-15-12/h6,8-9H,4-5,7H2,1H3,(H,16,20).
What are the key properties of 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one?
9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one has a molecular weight of 271.28 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-but-2-ynoylpyrrolidin-3-yl)-7H-purin-8-one is sourced from PubChem (CID 175848647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).