N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen

C93H106F12N30O2S4 — CID 157185978

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen (PubChem CID 157185978) has the molecular formula C93H106F12N30O2S4 and a molecular weight of 2032.32 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
• PubChem CID: 157185978
• Molecular Formula: C93H106F12N30O2S4
• Molecular Weight: 2032.32 g/mol
• Exact Mass: 2030.78
• IUPAC Name: N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(F)(C5CC5)C4)n3)ccc2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H25F4N7OS.C24H24FN7S.C23H22F4N8S.C22H21F3N8OS.7H2/c1-14-10-19(34-33-14)30-18-11-20(35-12-23(25,13-35)15-2-3-15)32-22(31-18)37-17-6-4-16(5-7-17)29-21(36)8-9-24(26,27)28;1-14-3-4-16-10-18(7-8-19(16)26-14)33-23-28-20(27-21-9-15(2)30-31-21)11-22(29-23)32-12-24(25,13-32)17-5-6-17;1-12-7-18(33-32-12)29-17-9-19(35-10-22(24,11-35)13-3-4-13)31-21(30-17)36-14-5-6-15-16(8-14)34(2)20(28-15)23(25,26)27;1-11-6-17(32-31-11)28-16-8-18(33-9-21(34,10-33)12-2-3-12)30-20(29-16)35-13-4-5-14-15(7-13)27-19(26-14)22(23,24)25;;;;;;;/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,29,36)(H2,30,31,32,33,34);3-4,7-11,17H,5-6,12-13H2,1-2H3,(H2,27,28,29,30,31);5-9,13H,3-4,10-11H2,1-2H3,(H2,29,30,31,32,33);4-8,12,34H,2-3,9-10H2,1H3,(H,26,27)(H2,28,29,30,31,32);7*1H
• InChIKey: APCVTIGVDJUQIB-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 387.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.32
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen (CID 157185978) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(F)(C5CC5)C4)n3)ccc2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

The InChIKey is APCVTIGVDJUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7OS.C24H24FN7S.C23H22F4N8S.C22H21F3N8OS.7H2/c1-14-10-19(34-33-14)30-18-11-20(35-12-23(25,13-35)15-2-3-15)32-22(31-18)37-17-6-4-16(5-7-17)29-21(36)8-9-24(26,27)28;1-14-3-4-16-10-18(7-8-19(16)26-14)33-23-28-20(27-21-9-15(2)30-31-21)11-22(29-23)32-12-24(25,13-32)17-5-6-17;1-12-7-18(33-32-12)29-17-9-19(35-10-22(24,11-35)13-3-4-13)31-21(30-17)36-14-5-6-15-16(8-14)34(2)20(28-15)23(25,26)27;1-11-6-17(32-31-11)28-16-8-18(33-9-21(34,10-33)12-2-3-12)30-20(29-16)35-13-4-5-14-15(7-13)27-19(26-14)22(23,24)25;;;;;;;/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,29,36)(H2,30,31,32,33,34);3-4,7-11,17H,5-6,12-13H2,1-2H3,(H2,27,28,29,30,31);5-9,13H,3-4,10-11H2,1-2H3,(H2,29,30,31,32,33);4-8,12,34H,2-3,9-10H2,1H3,(H,26,27)(H2,28,29,30,31,32);7*1H.

What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen?

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen has a molecular weight of 2032.32 g/mol, XLogP of 22.05, 27 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen is sourced from PubChem (CID 157185978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).