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

C18H19F3N6O2S2 — CID 168889354

IUPACN-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C2CN(C)C2)cc1Nc1ncc(C(F)(F)F)c(-c2cc(S(C)(=O)=O)cs2)n1
InChIInChI=1S/C18H19F3N6O2S2/c1-10-14(8-27(25-10)11-6-26(2)7-11)23-17-22-5-13(18(19,20)21)16(24-17)15-4-12(9-30-15)31(3,28)29/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,23,24)
InChIKeyRSEAGYLOTFHHKU-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.36
Rot. Bonds5

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

N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168889354) has the molecular formula C18H19F3N6O2S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168889354
Molecular FormulaC18H19F3N6O2S2
Molecular Weight472.52 g/mol
Exact Mass472.10
IUPAC NameN-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C2CN(C)C2)cc1Nc1ncc(C(F)(F)F)c(-c2cc(S(C)(=O)=O)cs2)n1
InChIInChI=1S/C18H19F3N6O2S2/c1-10-14(8-27(25-10)11-6-26(2)7-11)23-17-22-5-13(18(19,20)21)16(24-17)15-4-12(9-30-15)31(3,28)29/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,23,24)
InChIKeyRSEAGYLOTFHHKU-UHFFFAOYSA-N
XLogP3.36
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-Methyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine
CID 164614874
5-methyl-4-(2-methylpyrazol-3-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]pyrimidin-2-amine
CID 28359708
US20250144094, Example 130
CID 168888595
US20250144094, Example 123
CID 168888625
7-(2-((1-(2-(dimethylamino)ethyl)-3-methyl-1H-pyrazol-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)-4-methyl-3,4-dihydrothieno[2,3-f][1,4]thiazepin-5(2H)-one 1,1-dioxide
CID 168888685
US20250144094, Example 128
CID 168888688
US20250144094, Example 183
CID 168888965
US20250144094, Example 129
CID 168889286
US20250144094, Example 145
CID 168889388
US20250144094, Example 119
CID 168889662
US20250144094, Example 103
CID 169857862
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanamide
CID 4231667

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168889354) is N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C2CN(C)C2)cc1Nc1ncc(C(F)(F)F)c(-c2cc(S(C)(=O)=O)cs2)n1.
What is the InChIKey of N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RSEAGYLOTFHHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2S2/c1-10-14(8-27(25-10)11-6-26(2)7-11)23-17-22-5-13(18(19,20)21)16(24-17)15-4-12(9-30-15)31(3,28)29/h4-5,8-9,11H,6-7H2,1-3H3,(H,22,23,24).
What are the key properties of N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 472.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(1-methylazetidin-3-yl)pyrazol-4-yl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168889354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).