1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C21H20N6OS — CID 122344823

IUPAC1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4cc5ccccc5s4)CC3)ncn2)n1
InChIInChI=1S/C21H20N6OS/c1-15-6-7-27(24-15)20-13-19(22-14-23-20)25-8-10-26(11-9-25)21(28)18-12-16-4-2-3-5-17(16)29-18/h2-7,12-14H,8-11H2,1H3
InChIKeyWYZKJPJTZMDEQE-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.15
Rot. Bonds3

About 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122344823) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122344823
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4cc5ccccc5s4)CC3)ncn2)n1
InChIInChI=1S/C21H20N6OS/c1-15-6-7-27(24-15)20-13-19(22-14-23-20)25-8-10-26(11-9-25)21(28)18-12-16-4-2-3-5-17(16)29-18/h2-7,12-14H,8-11H2,1H3
InChIKeyWYZKJPJTZMDEQE-UHFFFAOYSA-N
XLogP3.15
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320
(4-chlorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923029
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344973
2,2-dimethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70704009
[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone
CID 138381259
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122344980
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122344738
2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344734
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122344795
N-(2,6-difluorophenyl)-4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 122344725
1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703906

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122344823) is 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccn(-c2cc(N3CCN(C(=O)c4cc5ccccc5s4)CC3)ncn2)n1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WYZKJPJTZMDEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-15-6-7-27(24-15)20-13-19(22-14-23-20)25-8-10-26(11-9-25)21(28)18-12-16-4-2-3-5-17(16)29-18/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 404.50 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122344823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).