2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C97H120F9N27O3S3 — CID 161015901

About 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 161015901) has the molecular formula C97H120F9N27O3S3 and a molecular weight of 1979.40 g/mol. Its IUPAC name is 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 161015901
• Molecular Formula: C97H120F9N27O3S3
• Molecular Weight: 1979.40 g/mol
• Exact Mass: 1977.91
• IUPAC Name: 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CC(=O)Cc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(C3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4(C)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H29FN6OS.C25H28F3N7OS.C24H27FN6O.C22H20F4N8S.8H2/c1-16-11-22(32-31-16)28-21-13-23(33-14-26(27,15-33)18-5-6-18)30-24(29-21)35-19-7-3-17(4-8-19)12-20(34)25(2)9-10-25;1-16-10-22(33-32-16)29-21-12-23(35-14-18(15-35)34-8-2-3-9-34)31-24(30-21)37-20-6-4-17(5-7-20)11-19(36)13-25(26,27)28;1-14-9-22(31-30-14)28-21-11-20(17-12-24(25,13-17)18-5-6-18)27-23(29-21)26-19-7-3-16(4-8-19)10-15(2)32;1-11-6-17(33-32-11)29-16-8-18(34-9-21(23,10-34)12-2-3-12)31-20(30-16)35-13-4-5-14-15(7-13)28-19(27-14)22(24,25)26;;;;;;;;/h3-4,7-8,11,13,18H,5-6,9-10,12,14-15H2,1-2H3,(H2,28,29,30,31,32);4-7,10,12,18H,2-3,8-9,11,13-15H2,1H3,(H2,29,30,31,32,33);3-4,7-9,11,17-18H,5-6,10,12-13H2,1-2H3,(H3,26,27,28,29,30,31);4-8,12H,2-3,9-10H2,1H3,(H,27,28)(H2,29,30,31,32,33);8*1H
• InChIKey: TXSIRJQCCVCYGW-UHFFFAOYSA-N
• XLogP: 22.33
• TPSA: 370.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1979.40
LogP ≤ 5	22.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 161015901) is 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CC(=O)Cc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(C3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4(C)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is TXSIRJQCCVCYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS.C25H28F3N7OS.C24H27FN6O.C22H20F4N8S.8H2/c1-16-11-22(32-31-16)28-21-13-23(33-14-26(27,15-33)18-5-6-18)30-24(29-21)35-19-7-3-17(4-8-19)12-20(34)25(2)9-10-25;1-16-10-22(33-32-16)29-21-12-23(35-14-18(15-35)34-8-2-3-9-34)31-24(30-21)37-20-6-4-17(5-7-20)11-19(36)13-25(26,27)28;1-14-9-22(31-30-14)28-21-11-20(17-12-24(25,13-17)18-5-6-18)27-23(29-21)26-19-7-3-16(4-8-19)10-15(2)32;1-11-6-17(33-32-11)29-16-8-18(34-9-21(23,10-34)12-2-3-12)31-20(30-16)35-13-4-5-14-15(7-13)28-19(27-14)22(24,25)26;;;;;;;;/h3-4,7-8,11,13,18H,5-6,9-10,12,14-15H2,1-2H3,(H2,28,29,30,31,32);4-7,10,12,18H,2-3,8-9,11,13-15H2,1H3,(H2,29,30,31,32,33);3-4,7-9,11,17-18H,5-6,10,12-13H2,1-2H3,(H3,26,27,28,29,30,31);4-8,12H,2-3,9-10H2,1H3,(H,27,28)(H2,29,30,31,32,33);8*1H.

What are the key properties of 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 1979.40 g/mol, XLogP of 22.33, 32 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 161015901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).