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

C24H28N8O2S — CID 121357761

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCS(=O)(=O)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8O2S/c1-30-16-20(13-27-30)18-4-3-5-19(12-18)23-26-15-22(21-14-28-31(2)17-21)24(29-23)25-6-7-32-8-10-35(33,34)11-9-32/h3-5,12-17H,6-11H2,1-2H3,(H,25,26,29)
InChIKeyAAZZPIVKPGOXMK-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.09
Rot. Bonds7

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

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357761) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357761
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCS(=O)(=O)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8O2S/c1-30-16-20(13-27-30)18-4-3-5-19(12-18)23-26-15-22(21-14-28-31(2)17-21)24(29-23)25-6-7-32-8-10-35(33,34)11-9-32/h3-5,12-17H,6-11H2,1-2H3,(H,25,26,29)
InChIKeyAAZZPIVKPGOXMK-UHFFFAOYSA-N
XLogP2.09
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357761) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCS(=O)(=O)CC4)n3)c2)cn1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is AAZZPIVKPGOXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-30-16-20(13-27-30)18-4-3-5-19(12-18)23-26-15-22(21-14-28-31(2)17-21)24(29-23)25-6-7-32-8-10-35(33,34)11-9-32/h3-5,12-17H,6-11H2,1-2H3,(H,25,26,29).
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 492.61 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).