[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C22H18F4N4O3S — CID 90313594

IUPAC[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C22H18F4N4O3S/c23-19-9-13(1-3-17(19)14-11-28-21(27)29-12-14)16-4-2-15(22(24,25)26)10-18(16)20(31)30-5-7-34(32,33)8-6-30/h1-4,9-12H,5-8H2,(H2,27,28,29)
InChIKeyPHPZFAQIAZQLMS-UHFFFAOYSA-N
MW494.47 g/mol
LogP3.42
Rot. Bonds3

About [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 90313594) has the molecular formula C22H18F4N4O3S and a molecular weight of 494.47 g/mol. Its IUPAC name is [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID90313594
Molecular FormulaC22H18F4N4O3S
Molecular Weight494.47 g/mol
Exact Mass494.10
IUPAC Name[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCS(=O)(=O)CC3)cc2F)cn1
InChIInChI=1S/C22H18F4N4O3S/c23-19-9-13(1-3-17(19)14-11-28-21(27)29-12-14)16-4-2-15(22(24,25)26)10-18(16)20(31)30-5-7-34(32,33)8-6-30/h1-4,9-12H,5-8H2,(H2,27,28,29)
InChIKeyPHPZFAQIAZQLMS-UHFFFAOYSA-N
XLogP3.42
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone 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 [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 90313594) is [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCS(=O)(=O)CC3)cc2F)cn1.
What is the InChIKey of [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is PHPZFAQIAZQLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3S/c23-19-9-13(1-3-17(19)14-11-28-21(27)29-12-14)16-4-2-15(22(24,25)26)10-18(16)20(31)30-5-7-34(32,33)8-6-30/h1-4,9-12H,5-8H2,(H2,27,28,29).
What are the key properties of [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 494.47 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 90313594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).