[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone

C23H22N6OS — CID 118662756

IUPAC[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone
SMILESCSc1nn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CCNCC3)ccc12
InChIInChI=1S/C23H22N6OS/c1-31-21-19-8-7-17(22(30)28-11-9-24-10-12-28)13-20(19)29(27-21)23-25-14-18(15-26-23)16-5-3-2-4-6-16/h2-8,13-15,24H,9-12H2,1H3
InChIKeyDREQBMAOLJQFMB-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.25
Rot. Bonds4

About [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone

[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone (PubChem CID 118662756) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone
PubChem CID118662756
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone
SMILESCSc1nn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CCNCC3)ccc12
InChIInChI=1S/C23H22N6OS/c1-31-21-19-8-7-17(22(30)28-11-9-24-10-12-28)13-20(19)29(27-21)23-25-14-18(15-26-23)16-5-3-2-4-6-16/h2-8,13-15,24H,9-12H2,1H3
InChIKeyDREQBMAOLJQFMB-UHFFFAOYSA-N
XLogP3.25
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazole-6-carboxylic acid
CID 118662712
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 141472007
[4-(3-methylsulfanyl-1-phenylindazol-6-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 58483568
[(3R)-3-aminopyrrolidin-1-yl]-[3-methylsulfinyl-1-(5-phenylpyrimidin-2-yl)indol-6-yl]methanone
CID 118666238
(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl)-piperazin-1-ylmethanone
CID 142406427
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
[3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-piperazin-1-ylmethanone
CID 141325162
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
[1-cyclopropyl-3-(5-phenylpyrimidin-2-yl)indazol-5-yl]-morpholin-4-ylmethanone
CID 137367126
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
CID 144998554

Frequently Asked Questions

What is the IUPAC name of [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone?
The IUPAC name of [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone (CID 118662756) is [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone is CSc1nn(-c2ncc(-c3ccccc3)cn2)c2cc(C(=O)N3CCNCC3)ccc12.
What is the InChIKey of [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone?
The InChIKey is DREQBMAOLJQFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-31-21-19-8-7-17(22(30)28-11-9-24-10-12-28)13-20(19)29(27-21)23-25-14-18(15-26-23)16-5-3-2-4-6-16/h2-8,13-15,24H,9-12H2,1H3.
What are the key properties of [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone?
[3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone has a molecular weight of 430.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfanyl-1-(5-phenylpyrimidin-2-yl)indazol-6-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 118662756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).