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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

C95H118F9N29O3S3 — CID 159709183

About 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide

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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 159709183) has the molecular formula C95H118F9N29O3S3 and a molecular weight of 1981.37 g/mol. Its IUPAC name is 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

• Compound Name: 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
• PubChem CID: 159709183
• Molecular Formula: C95H118F9N29O3S3
• Molecular Weight: 1981.37 g/mol
• Exact Mass: 1979.90
• IUPAC Name: 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
• SMILES: CC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(C3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(C3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=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(NC(=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.C24H27F3N8OS.C23H26FN7O.C22H20F4N8S.8H2/c1-15-11-22(33-32-15)30-21-12-20(16-13-26(27,14-16)17-3-4-17)29-24(31-21)35-19-7-5-18(6-8-19)28-23(34)25(2)9-10-25;1-15-10-20(33-32-15)29-19-11-21(35-13-17(14-35)34-8-2-3-9-34)31-23(30-19)37-18-6-4-16(5-7-18)28-22(36)12-24(25,26)27;1-13-9-21(31-30-13)28-20-10-19(15-11-23(24,12-15)16-3-4-16)27-22(29-20)26-18-7-5-17(6-8-18)25-14(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;;;;;;;;/h5-8,11-12,16-17H,3-4,9-10,13-14H2,1-2H3,(H,28,34)(H2,29,30,31,32,33);4-7,10-11,17H,2-3,8-9,12-14H2,1H3,(H,28,36)(H2,29,30,31,32,33);5-10,15-16H,3-4,11-12H2,1-2H3,(H,25,32)(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: MYPNATZDEOHAQP-UHFFFAOYSA-N
• XLogP: 22.87
• TPSA: 403.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.37
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The IUPAC name of 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 159709183) is 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide.

What is the SMILES notation for 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The canonical SMILES for 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is CC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(C3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(C3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=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(NC(=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 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

The InChIKey is MYPNATZDEOHAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS.C24H27F3N8OS.C23H26FN7O.C22H20F4N8S.8H2/c1-15-11-22(33-32-15)30-21-12-20(16-13-26(27,14-16)17-3-4-17)29-24(31-21)35-19-7-5-18(6-8-19)28-23(34)25(2)9-10-25;1-15-10-20(33-32-15)29-19-11-21(35-13-17(14-35)34-8-2-3-9-34)31-23(30-19)37-18-6-4-16(5-7-18)28-22(36)12-24(25,26)27;1-13-9-21(31-30-13)28-20-10-19(15-11-23(24,12-15)16-3-4-16)27-22(29-20)26-18-7-5-17(6-8-18)25-14(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;;;;;;;;/h5-8,11-12,16-17H,3-4,9-10,13-14H2,1-2H3,(H,28,34)(H2,29,30,31,32,33);4-7,10-11,17H,2-3,8-9,12-14H2,1H3,(H,28,36)(H2,29,30,31,32,33);5-10,15-16H,3-4,11-12H2,1-2H3,(H,25,32)(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 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide?

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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 1981.37 g/mol, XLogP of 22.87, 29 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 159709183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).