N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen

C94H104F13N29O2S4 — CID 161005622

About N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen

N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen (PubChem CID 161005622) has the molecular formula C94H104F13N29O2S4 and a molecular weight of 2047.31 g/mol. Its IUPAC name is N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
• PubChem CID: 161005622
• Molecular Formula: C94H104F13N29O2S4
• Molecular Weight: 2047.31 g/mol
• Exact Mass: 2045.76
• IUPAC Name: N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
• SMILES: CC(=O)Nc1cccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)c1.Cc1cc(Nc2cc(C3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(CC(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4ccn(CC(F)(F)F)c(=O)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H23F4N7OS.C25H25F4N7S.C22H20F4N8S.C22H24FN7OS.6H2/c1-14-8-20(34-33-14)30-19-10-21(36-11-24(26,12-36)16-3-4-16)32-23(31-19)38-17-5-2-15-6-7-35(13-25(27,28)29)22(37)18(15)9-17;1-13-7-21(35-34-13)32-20-9-18(14-10-24(26,11-14)15-3-4-15)31-23(33-20)37-16-5-6-17-19(8-16)36(2)22(30-17)12-25(27,28)29;1-12-6-17(32-31-12)28-16-7-19(34-10-21(23,11-34)13-2-3-13)30-20(29-16)35-14-4-5-18-27-15(22(24,25)26)9-33(18)8-14;1-13-8-19(29-28-13)25-18-10-20(30-11-22(23,12-30)15-6-7-15)27-21(26-18)32-17-5-3-4-16(9-17)24-14(2)31;;;;;;/h2,5-10,16H,3-4,11-13H2,1H3,(H2,30,31,32,33,34);5-9,14-15H,3-4,10-12H2,1-2H3,(H2,31,32,33,34,35);4-9,13H,2-3,10-11H2,1H3,(H2,28,29,30,31,32);3-5,8-10,15H,6-7,11-12H2,1-2H3,(H,24,31)(H2,25,26,27,28,29);6*1H
• InChIKey: TWLQTMHVPIEJQP-UHFFFAOYSA-N
• XLogP: 22.39
• TPSA: 361.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2047.31
LogP ≤ 5	22.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?

The IUPAC name of N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen (CID 161005622) is N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen.

What is the SMILES notation for N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?

The canonical SMILES for N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen is CC(=O)Nc1cccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)c1.Cc1cc(Nc2cc(C3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(CC(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4ccn(CC(F)(F)F)c(=O)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)cn4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?

The InChIKey is TWLQTMHVPIEJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7OS.C25H25F4N7S.C22H20F4N8S.C22H24FN7OS.6H2/c1-14-8-20(34-33-14)30-19-10-21(36-11-24(26,12-36)16-3-4-16)32-23(31-19)38-17-5-2-15-6-7-35(13-25(27,28)29)22(37)18(15)9-17;1-13-7-21(35-34-13)32-20-9-18(14-10-24(26,11-14)15-3-4-15)31-23(33-20)37-16-5-6-17-19(8-16)36(2)22(30-17)12-25(27,28)29;1-12-6-17(32-31-12)28-16-7-19(34-10-21(23,11-34)13-2-3-13)30-20(29-16)35-14-4-5-18-27-15(22(24,25)26)9-33(18)8-14;1-13-8-19(29-28-13)25-18-10-20(30-11-22(23,12-30)15-6-7-15)27-21(26-18)32-17-5-3-4-16(9-17)24-14(2)31;;;;;;/h2,5-10,16H,3-4,11-13H2,1H3,(H2,30,31,32,33,34);5-9,14-15H,3-4,10-12H2,1-2H3,(H2,31,32,33,34,35);4-9,13H,2-3,10-11H2,1H3,(H2,28,29,30,31,32);3-5,8-10,15H,6-7,11-12H2,1-2H3,(H,24,31)(H2,25,26,27,28,29);6*1H.

What are the key properties of N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen?

N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 2047.31 g/mol, XLogP of 22.39, 27 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;7-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluorocyclobutyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 161005622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).