N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C20H18ClF3N4O2S2 — CID 168888832

IUPACN-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CC(c2ccc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c2)C1
InChIInChI=1S/C20H18ClF3N4O2S2/c1-28-8-12(9-28)11-3-4-15(21)16(5-11)26-19-25-7-14(20(22,23)24)18(27-19)17-6-13(10-31-17)32(2,29)30/h3-7,10,12H,8-9H2,1-2H3,(H,25,26,27)
InChIKeyOUAJUWNYPGJBKL-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.05
Rot. Bonds5

About N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168888832) has the molecular formula C20H18ClF3N4O2S2 and a molecular weight of 502.97 g/mol. Its IUPAC name is N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168888832
Molecular FormulaC20H18ClF3N4O2S2
Molecular Weight502.97 g/mol
Exact Mass502.05
IUPAC NameN-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CC(c2ccc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c2)C1
InChIInChI=1S/C20H18ClF3N4O2S2/c1-28-8-12(9-28)11-3-4-15(21)16(5-11)26-19-25-7-14(20(22,23)24)18(27-19)17-6-13(10-31-17)32(2,29)30/h3-7,10,12H,8-9H2,1-2H3,(H,25,26,27)
InChIKeyOUAJUWNYPGJBKL-UHFFFAOYSA-N
XLogP5.05
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-(4-(2-(dimethylamino)ethyl)phenyl)-4-(thiophen-2-yl)pyrimidin-2-amine
CID 44431450
N-(2,4-dichlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-sulfonamide
CID 44414577
2,5-dichloro-N-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]thiophene-3-sulfonamide
CID 2805489
US20250144094, Example 32
CID 168888527
US20250144094, Example 149
CID 168888848
US20250144094, Example 73
CID 168889064
US20250144094, Example 90
CID 168889153
US20250144094, Example 99
CID 168889296
US20250144094, Example 102
CID 168889300
US20250144094, Example 16
CID 168889536
US20250144094, Example 108
CID 168889654
US20250144094, Example 133
CID 168889660

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168888832) is N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CC(c2ccc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c2)C1.
What is the InChIKey of N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OUAJUWNYPGJBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S2/c1-28-8-12(9-28)11-3-4-15(21)16(5-11)26-19-25-7-14(20(22,23)24)18(27-19)17-6-13(10-31-17)32(2,29)30/h3-7,10,12H,8-9H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 502.97 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(1-methylazetidin-3-yl)phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168888832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).