N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C22H24F3N7O2S — CID 168876522

About N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 168876522) has the molecular formula C22H24F3N7O2S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 168876522
• Molecular Formula: C22H24F3N7O2S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCNC3)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C22H24F3N7O2S/c1-32(35(2,33)34)20-16(4-3-8-27-20)12-28-19-18(22(23,24)25)13-29-21(31-19)30-17-6-5-15-11-26-9-7-14(15)10-17/h3-6,8,10,13,26H,7,9,11-12H2,1-2H3,(H2,28,29,30,31)
• InChIKey: KKWYJURRQYIEJM-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 112.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 168876522) is N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCNC3)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The InChIKey is KKWYJURRQYIEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2S/c1-32(35(2,33)34)20-16(4-3-8-27-20)12-28-19-18(22(23,24)25)13-29-21(31-19)30-17-6-5-15-11-26-9-7-14(15)10-17/h3-6,8,10,13,26H,7,9,11-12H2,1-2H3,(H2,28,29,30,31).

What are the key properties of N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 507.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[[2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 168876522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).