N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine

C23H26N8O2S2 — CID 121357828

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C23H26N8O2S2/c1-16-28-29-23(34-16)20-14-25-21(18-5-3-4-17(12-18)19-13-26-30(2)15-19)27-22(20)24-6-7-31-8-10-35(32,33)11-9-31/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,27)
InChIKeyQCELRETUHNQFIM-UHFFFAOYSA-N
MW510.65 g/mol
LogP2.51
Rot. Bonds7

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (PubChem CID 121357828) has the molecular formula C23H26N8O2S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
PubChem CID121357828
Molecular FormulaC23H26N8O2S2
Molecular Weight510.65 g/mol
Exact Mass510.16
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C23H26N8O2S2/c1-16-28-29-23(34-16)20-14-25-21(18-5-3-4-17(12-18)19-13-26-30(2)15-19)27-22(20)24-6-7-31-8-10-35(32,33)11-9-31/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,27)
InChIKeyQCELRETUHNQFIM-UHFFFAOYSA-N
XLogP2.51
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
CID 118072831
(3S)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
CID 121347753
N-[(3S,5S)-5-fluoropiperidin-3-yl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357831
N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
CID 121357892
N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357904
N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357907
N-[(3-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357909
(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
CID 121347734
N-[(4-fluoropiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357913
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
CID 121347708
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
CID 121347733
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-4-ylmethyl)pyrimidin-4-amine
CID 121347739

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (CID 121357828) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NCCN2CCS(=O)(=O)CC2)s1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The InChIKey is QCELRETUHNQFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2S2/c1-16-28-29-23(34-16)20-14-25-21(18-5-3-4-17(12-18)19-13-26-30(2)15-19)27-22(20)24-6-7-31-8-10-35(32,33)11-9-31/h3-5,12-15H,6-11H2,1-2H3,(H,24,25,27).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine has a molecular weight of 510.65 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 121357828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).