7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C22H21F3N4O2S2 — CID 168888928

IUPAC7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3C3CC3)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2S2/c1-33(30,31)15-8-19(32-11-15)20-17(22(23,24)25)10-27-21(29-20)28-18-7-13-4-5-26-9-14(13)6-16(18)12-2-3-12/h6-8,10-12,26H,2-5,9H2,1H3,(H,27,28,29)
InChIKeySTQISYBPYCEHFS-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.89
Rot. Bonds5

About 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168888928) has the molecular formula C22H21F3N4O2S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound Name7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID168888928
Molecular FormulaC22H21F3N4O2S2
Molecular Weight494.56 g/mol
Exact Mass494.11
IUPAC Name7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3C3CC3)CNCC4)ncc2C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2S2/c1-33(30,31)15-8-19(32-11-15)20-17(22(23,24)25)10-27-21(29-20)28-18-7-13-4-5-26-9-14(13)6-16(18)12-2-3-12/h6-8,10-12,26H,2-5,9H2,1H3,(H,27,28,29)
InChIKeySTQISYBPYCEHFS-UHFFFAOYSA-N
XLogP4.89
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine with MolForge

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Related Compounds

N-[3-[4-(thiophen-2-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233996
5-(4-methylsulfonylphenyl)-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168276563
2-(((5-(4-aminoquinazolin-6-yl)thiophen-2-yl)methyl)amino)-N-(3,4-difluorobenzyl)pyridine-3-sulfonamide
CID 67086136
US20250144094, Example 32
CID 168888527
US20250144094, Example 208
CID 168888543
US20250144094, Example 276
CID 168888549
US20250144094, Example 131
CID 168888583
US20250144094, Example 110
CID 168888592
US20250144094, Example 68
CID 168888639
US20250144094, Example 95
CID 168888642
US20250144094, Example 175
CID 168888682
US20250144094, Example 258
CID 168888691

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168888928) is 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.
What is the SMILES notation for 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CS(=O)(=O)c1csc(-c2nc(Nc3cc4c(cc3C3CC3)CNCC4)ncc2C(F)(F)F)c1.
What is the InChIKey of 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is STQISYBPYCEHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c1-33(30,31)15-8-19(32-11-15)20-17(22(23,24)25)10-27-21(29-20)28-18-7-13-4-5-26-9-14(13)6-16(18)12-2-3-12/h6-8,10-12,26H,2-5,9H2,1H3,(H,27,28,29).
What are the key properties of 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 494.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-N-[4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 168888928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).