[4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C21H24N6OS2 — CID 16589683

IUPAC[4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCn1ncc2c(N3CCN(C(=O)c4ccc(C5SCCCS5)cc4)CC3)ncnc21
InChIInChI=1S/C21H24N6OS2/c1-25-18-17(13-24-25)19(23-14-22-18)26-7-9-27(10-8-26)20(28)15-3-5-16(6-4-15)21-29-11-2-12-30-21/h3-6,13-14,21H,2,7-12H2,1H3
InChIKeyWDKQVVLCUJCGSC-UHFFFAOYSA-N
MW440.60 g/mol
LogP3.19
Rot. Bonds3

About [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

[4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 16589683) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID16589683
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC Name[4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCn1ncc2c(N3CCN(C(=O)c4ccc(C5SCCCS5)cc4)CC3)ncnc21
InChIInChI=1S/C21H24N6OS2/c1-25-18-17(13-24-25)19(23-14-22-18)26-7-9-27(10-8-26)20(28)15-3-5-16(6-4-15)21-29-11-2-12-30-21/h3-6,13-14,21H,2,7-12H2,1H3
InChIKeyWDKQVVLCUJCGSC-UHFFFAOYSA-N
XLogP3.19
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-methylfuran-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31123711
(3,5-dimethoxy-4-methylphenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31123227
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 16962659
(5-methylpyrazin-2-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 29327180
(2R)-2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 119840120
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119840107
[4-(1,3-dithian-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18230696
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 31123489
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 32712917
[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163358224
(1-aminocyclopentyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 119840114

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 16589683) is [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cn1ncc2c(N3CCN(C(=O)c4ccc(C5SCCCS5)cc4)CC3)ncnc21.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is WDKQVVLCUJCGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS2/c1-25-18-17(13-24-25)19(23-14-22-18)26-7-9-27(10-8-26)20(28)15-3-5-16(6-4-15)21-29-11-2-12-30-21/h3-6,13-14,21H,2,7-12H2,1H3.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
[4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 440.60 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16589683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).