[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone

C22H21N7O4S — CID 11179086

IUPAC[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone
SMILESCS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)c5ccnnc5)CC4)ncnc32)cc1
InChIInChI=1S/C22H21N7O4S/c1-34(31,32)18-4-2-16(3-5-18)29-20-19(13-27-29)21(24-14-23-20)33-17-7-10-28(11-8-17)22(30)15-6-9-25-26-12-15/h2-6,9,12-14,17H,7-8,10-11H2,1H3
InChIKeyOFNSQFCOJFAXCP-UHFFFAOYSA-N
MW479.52 g/mol
LogP1.69
Rot. Bonds5

About [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone

[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone (PubChem CID 11179086) has the molecular formula C22H21N7O4S and a molecular weight of 479.52 g/mol. Its IUPAC name is [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone
PubChem CID11179086
Molecular FormulaC22H21N7O4S
Molecular Weight479.52 g/mol
Exact Mass479.14
IUPAC Name[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone
SMILESCS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)c5ccnnc5)CC4)ncnc32)cc1
InChIInChI=1S/C22H21N7O4S/c1-34(31,32)18-4-2-16(3-5-18)29-20-19(13-27-29)21(24-14-23-20)33-17-7-10-28(11-8-17)22(30)15-6-9-25-26-12-15/h2-6,9,12-14,17H,7-8,10-11H2,1H3
InChIKeyOFNSQFCOJFAXCP-UHFFFAOYSA-N
XLogP1.69
TPSA133.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]butan-2-one
CID 69348118
1-(4-methylsulfonylphenyl)-4-piperidin-4-yloxypyrazolo[5,4-d]pyrimidine
CID 11360802
1-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]cyclohexane-1-carboxylic acid
CID 174586184
tert-butyl N-methyl-N-[3-[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-oxopropyl]carbamate
CID 11467089
butyl 4-[1-[2-(dimethylamino)-4-methylsulfonylphenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 150596065
2-(2-chloro-5-fluoro-3-pyridinyl)-4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carbaldehyde
CID 87218329
3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one
CID 142990273
propan-2-yl 4-[1-[4-(2-methoxyethylamino)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57496318
1-(2-fluoro-4-methylsulfonylphenyl)-4-pyrrolidin-3-yloxypyrazolo[5,4-d]pyrimidine
CID 141106657
(5-amino-2-pyridinyl)-[4-[1-(2-fluoro-4-methylsulfonylcyclohexa-1,5-dien-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
CID 163939393
tert-butyl N-[4-[[1-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]carbamate
CID 58664101
propan-2-yl 4-[1-(2-fluoro-4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57496329

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone (CID 11179086) is [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone is CS(=O)(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)c5ccnnc5)CC4)ncnc32)cc1.
What is the InChIKey of [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is OFNSQFCOJFAXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4S/c1-34(31,32)18-4-2-16(3-5-18)29-20-19(13-27-29)21(24-14-23-20)33-17-7-10-28(11-8-17)22(30)15-6-9-25-26-12-15/h2-6,9,12-14,17H,7-8,10-11H2,1H3.
What are the key properties of [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone?
[4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 479.52 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 11179086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).