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

C17H17N5O2S — CID 169109612

IUPAC1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESO=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCOCC1
InChIInChI=1S/C17H17N5O2S/c23-16(21-6-8-24-9-7-21)14(12-4-2-1-3-5-12)22-11-18-15-13(17(22)25)10-19-20-15/h1-5,10-11,14H,6-9H2,(H,19,20)
InChIKeyFOMRMRDSHOJENR-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.94
Rot. Bonds3

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

1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (PubChem CID 169109612) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
PubChem CID169109612
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
SMILESO=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCOCC1
InChIInChI=1S/C17H17N5O2S/c23-16(21-6-8-24-9-7-21)14(12-4-2-1-3-5-12)22-11-18-15-13(17(22)25)10-19-20-15/h1-5,10-11,14H,6-9H2,(H,19,20)
InChIKeyFOMRMRDSHOJENR-UHFFFAOYSA-N
XLogP1.94
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium
CID 142117595
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
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
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-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248
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-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite
CID 142117611

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone (CID 169109612) is 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is O=C(C(c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
The InChIKey is FOMRMRDSHOJENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-16(21-6-8-24-9-7-21)14(12-4-2-1-3-5-12)22-11-18-15-13(17(22)25)10-19-20-15/h1-5,10-11,14H,6-9H2,(H,19,20).
What are the key properties of 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone?
1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone has a molecular weight of 355.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 169109612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).