3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine

C26H25ClFN5O2S — CID 126531280

IUPAC3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
SMILESCc1nc2ccc(-c3cnc(N4CCS(=O)(=O)CC4)nc3)cc2c(NC(C)c2ccccc2F)c1Cl
InChIInChI=1S/C26H25ClFN5O2S/c1-16(20-5-3-4-6-22(20)28)32-25-21-13-18(7-8-23(21)31-17(2)24(25)27)19-14-29-26(30-15-19)33-9-11-36(34,35)12-10-33/h3-8,13-16H,9-12H2,1-2H3,(H,31,32)
InChIKeyUOWCEUKZILMBAD-UHFFFAOYSA-N
MW526.04 g/mol
LogP5.20
Rot. Bonds5

About 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine

3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine (PubChem CID 126531280) has the molecular formula C26H25ClFN5O2S and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound Name3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
PubChem CID126531280
Molecular FormulaC26H25ClFN5O2S
Molecular Weight526.04 g/mol
Exact Mass525.14
IUPAC Name3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
SMILESCc1nc2ccc(-c3cnc(N4CCS(=O)(=O)CC4)nc3)cc2c(NC(C)c2ccccc2F)c1Cl
InChIInChI=1S/C26H25ClFN5O2S/c1-16(20-5-3-4-6-22(20)28)32-25-21-13-18(7-8-23(21)31-17(2)24(25)27)19-14-29-26(30-15-19)33-9-11-36(34,35)12-10-33/h3-8,13-16H,9-12H2,1-2H3,(H,31,32)
InChIKeyUOWCEUKZILMBAD-UHFFFAOYSA-N
XLogP5.20
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine?
The IUPAC name of 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine (CID 126531280) is 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine.
What is the SMILES notation for 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine?
The canonical SMILES for 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine is Cc1nc2ccc(-c3cnc(N4CCS(=O)(=O)CC4)nc3)cc2c(NC(C)c2ccccc2F)c1Cl.
What is the InChIKey of 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine?
The InChIKey is UOWCEUKZILMBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S/c1-16(20-5-3-4-6-22(20)28)32-25-21-13-18(7-8-23(21)31-17(2)24(25)27)19-14-29-26(30-15-19)33-9-11-36(34,35)12-10-33/h3-8,13-16H,9-12H2,1-2H3,(H,31,32).
What are the key properties of 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine?
3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine has a molecular weight of 526.04 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 126531280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).