4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide

C21H21N5O2S — CID 91563864

IUPAC4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide
SMILESCCc1cc(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H21N5O2S/c1-2-17-12-20(25-7-9-29(27,28)10-8-25)24-21-18(14-23-26(17)21)16-11-15-5-3-4-6-19(15)22-13-16/h3-6,11-14H,2,7-10H2,1H3
InChIKeyTZAZDPRABWMHJH-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.74
Rot. Bonds3

About 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide

4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 91563864) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID91563864
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide
SMILESCCc1cc(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H21N5O2S/c1-2-17-12-20(25-7-9-29(27,28)10-8-25)24-21-18(14-23-26(17)21)16-11-15-5-3-4-6-19(15)22-13-16/h3-6,11-14H,2,7-10H2,1H3
InChIKeyTZAZDPRABWMHJH-UHFFFAOYSA-N
XLogP2.74
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)morpholine
CID 91197885
1-[7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanol
CID 70217054
1-(7-ethenyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-4-carboxylic acid
CID 91578889
1-[7-(methylamino)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbaldehyde
CID 91516920
1-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-diazepan-5-ol
CID 90693094
6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214020
5-(7-ethyl-6-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylic acid
CID 91139543
2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid
CID 58173501
5-[2-(1-cyclopropylsulfonylpiperidin-4-yl)ethyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 46945747
6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214255
7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde;7-amino-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbaldehyde;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone
CID 161181013
4-(4-methylquinolin-2-yl)-1,4-thiazinane 1,1-dioxide
CID 71858345

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide (CID 91563864) is 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide is CCc1cc(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is TZAZDPRABWMHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-2-17-12-20(25-7-9-29(27,28)10-8-25)24-21-18(14-23-26(17)21)16-11-15-5-3-4-6-19(15)22-13-16/h3-6,11-14H,2,7-10H2,1H3.
What are the key properties of 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide?
4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 407.50 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-ethyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 91563864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).