7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one

C25H22N4O2S — CID 16507654

IUPAC7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3ncnc4c3cnn4-c3ccccc3)c2cc1C(C)C
InChIInChI=1S/C25H22N4O2S/c1-15(2)19-11-20-17(10-23(30)31-22(20)9-16(19)3)13-32-25-21-12-28-29(24(21)26-14-27-25)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3
InChIKeyVQUBUZHPQFHAPK-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.65
Rot. Bonds5

About 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one

7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one (PubChem CID 16507654) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one
PubChem CID16507654
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3ncnc4c3cnn4-c3ccccc3)c2cc1C(C)C
InChIInChI=1S/C25H22N4O2S/c1-15(2)19-11-20-17(10-23(30)31-22(20)9-16(19)3)13-32-25-21-12-28-29(24(21)26-14-27-25)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3
InChIKeyVQUBUZHPQFHAPK-UHFFFAOYSA-N
XLogP5.65
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935
3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 35861513
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4284450
8-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinoline
CID 37133707
2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 3459415
8-methyl-2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16507616
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
CID 7590079

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one?
The IUPAC name of 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one (CID 16507654) is 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one?
The canonical SMILES for 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CSc3ncnc4c3cnn4-c3ccccc3)c2cc1C(C)C.
What is the InChIKey of 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one?
The InChIKey is VQUBUZHPQFHAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-15(2)19-11-20-17(10-23(30)31-22(20)9-16(19)3)13-32-25-21-12-28-29(24(21)26-14-27-25)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3.
What are the key properties of 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one?
7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one has a molecular weight of 442.54 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 16507654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).