6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine

C21H19F3N4O2S2 — CID 168888583

IUPAC6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3C3CC3)CNC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O2S2/c1-32(29,30)14-6-18(31-10-14)19-16(21(22,23)24)9-26-20(28-19)27-17-5-13-8-25-7-12(13)4-15(17)11-2-3-11/h4-6,9-11,25H,2-3,7-8H2,1H3,(H,26,27,28)
InChIKeyDFEIZKKXIDUGLO-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.85
Rot. Bonds5

About 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine

6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine (PubChem CID 168888583) has the molecular formula C21H19F3N4O2S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine.

Molecular Properties

Compound Name6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
PubChem CID168888583
Molecular FormulaC21H19F3N4O2S2
Molecular Weight480.54 g/mol
Exact Mass480.09
IUPAC Name6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3C3CC3)CNC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H19F3N4O2S2/c1-32(29,30)14-6-18(31-10-14)19-16(21(22,23)24)9-26-20(28-19)27-17-5-13-8-25-7-12(13)4-15(17)11-2-3-11/h4-6,9-11,25H,2-3,7-8H2,1H3,(H,26,27,28)
InChIKeyDFEIZKKXIDUGLO-UHFFFAOYSA-N
XLogP4.85
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US8759366, 2-({[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]methyl}amino)ethanesulfonamide
CID 67431888
N-[3-[2-(cyclopropylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 164620222
US20250144094, Example 110
CID 168888592
US20250144094, Example 192
CID 168888606
US20250144094, Example 68
CID 168888639
US20250144094, Example 19
CID 168888674
US20250144094, Example 191
CID 168888734
US20250144094, Example 118
CID 168888736
US20250144094, Example 98
CID 168888740
US20250144094, Example 132
CID 168888928
US20250144094, Example 73
CID 168889064
US20250144094, Example 160
CID 168889105

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine?
The IUPAC name of 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine (CID 168888583) is 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine.
What is the SMILES notation for 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine?
The canonical SMILES for 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine is CS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3C3CC3)CNC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine?
The InChIKey is DFEIZKKXIDUGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S2/c1-32(29,30)14-6-18(31-10-14)19-16(21(22,23)24)9-26-20(28-19)27-17-5-13-8-25-7-12(13)4-15(17)11-2-3-11/h4-6,9-11,25H,2-3,7-8H2,1H3,(H,26,27,28).
What are the key properties of 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine?
6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine has a molecular weight of 480.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine is sourced from PubChem (CID 168888583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).