1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium

C19H21N5OSU — CID 142117595

IUPAC1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium
SMILESO=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1.[U]
InChIInChI=1S/C19H21N5OS.U/c25-18(23-10-6-1-2-7-11-23)16(14-8-4-3-5-9-14)24-13-20-17-15(19(24)26)12-21-22-17;/h3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22);
InChIKeyOTBOZQIROAUSRU-UHFFFAOYSA-N
MW605.51 g/mol
LogP3.48
Rot. Bonds3

About 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium

1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium (PubChem CID 142117595) has the molecular formula C19H21N5OSU and a molecular weight of 605.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium
PubChem CID142117595
Molecular FormulaC19H21N5OSU
Molecular Weight605.51 g/mol
Exact Mass605.20
IUPAC Name1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium
SMILESO=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1.[U]
InChIInChI=1S/C19H21N5OS.U/c25-18(23-10-6-1-2-7-11-23)16(14-8-4-3-5-9-14)24-13-20-17-15(19(24)26)12-21-22-17;/h3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22);
InChIKeyOTBOZQIROAUSRU-UHFFFAOYSA-N
XLogP3.48
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10177885
1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 169109612
1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 59894333
1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 142117600
5-[2-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 169109593
ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 142117594
[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite
CID 142117611
2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
CID 142117569
5-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
CID 10115572
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-phenyl-2-piperazin-1-yl-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone
CID 59490810
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium?
The IUPAC name of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium (CID 142117595) is 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium.
What is the SMILES notation for 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium?
The canonical SMILES for 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium is O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCCCCC1.[U].
What is the InChIKey of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium?
The InChIKey is OTBOZQIROAUSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.U/c25-18(23-10-6-1-2-7-11-23)16(14-8-4-3-5-9-14)24-13-20-17-15(19(24)26)12-21-22-17;/h3-5,8-9,12-13,16H,1-2,6-7,10-11H2,(H,21,22);.
What are the key properties of 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium?
1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium has a molecular weight of 605.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium is sourced from PubChem (CID 142117595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).