4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide

C25H27FN6O2S — CID 158644750

IUPAC4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cc2c(-c3cnn4cc(N5CCC(N6CCS(=O)(=O)CC6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C25H27FN6O2S/c1-17-12-21-20(2-5-27-24(21)13-23(17)26)22-15-29-32-16-19(14-28-25(22)32)30-6-3-18(4-7-30)31-8-10-35(33,34)11-9-31/h2,5,12-16,18H,3-4,6-11H2,1H3
InChIKeySPLKSYXJMLAITP-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.09
Rot. Bonds3

About 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide

4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 158644750) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID158644750
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
SMILESCc1cc2c(-c3cnn4cc(N5CCC(N6CCS(=O)(=O)CC6)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C25H27FN6O2S/c1-17-12-21-20(2-5-27-24(21)13-23(17)26)22-15-29-32-16-19(14-28-25(22)32)30-6-3-18(4-7-30)31-8-10-35(33,34)11-9-31/h2,5,12-16,18H,3-4,6-11H2,1H3
InChIKeySPLKSYXJMLAITP-UHFFFAOYSA-N
XLogP3.09
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide (CID 158644750) is 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide is Cc1cc2c(-c3cnn4cc(N5CCC(N6CCS(=O)(=O)CC6)CC5)cnc34)ccnc2cc1F.
What is the InChIKey of 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is SPLKSYXJMLAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-17-12-21-20(2-5-27-24(21)13-23(17)26)22-15-29-32-16-19(14-28-25(22)32)30-6-3-18(4-7-30)31-8-10-35(33,34)11-9-31/h2,5,12-16,18H,3-4,6-11H2,1H3.
What are the key properties of 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide?
4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 494.60 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(7-fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 158644750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).