1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen

C96H121F6N27O4S4 — CID 159171368

About 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen

1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen (PubChem CID 159171368) has the molecular formula C96H121F6N27O4S4 and a molecular weight of 1959.46 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen
• PubChem CID: 159171368
• Molecular Formula: C96H121F6N27O4S4
• Molecular Weight: 1959.46 g/mol
• Exact Mass: 1957.89
• IUPAC Name: 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCOCC4)C3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(O)(C5CC5)C4)n3)cc(F)c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H29FN6OS.C25H27F3N8O2S.C24H24FN7OS.C21H23FN6S.9H2/c1-16-10-23(32-31-16)28-22-13-24(33-14-26(27,15-33)19-6-7-19)30-25(29-22)35-21-8-4-18(5-9-21)12-20(34)11-17-2-3-17;1-15-8-21(33-32-15)29-20-10-22(35-12-17(13-35)34-4-6-38-7-5-34)31-24(30-20)39-18-2-3-19-16(9-18)11-36(23(19)37)14-25(26,27)28;1-13-3-4-15-8-17(9-18(25)22(15)26-13)34-23-28-19(27-20-7-14(2)30-31-20)10-21(29-23)32-11-24(33,12-32)16-5-6-16;1-13-3-7-16(8-4-13)29-20-24-17(23-18-9-14(2)26-27-18)10-19(25-20)28-11-21(22,12-28)15-5-6-15;;;;;;;;;/h4-5,8-10,13,17,19H,2-3,6-7,11-12,14-15H2,1H3,(H2,28,29,30,31,32);2-3,8-10,17H,4-7,11-14H2,1H3,(H2,29,30,31,32,33);3-4,7-10,16,33H,5-6,11-12H2,1-2H3,(H2,27,28,29,30,31);3-4,7-10,15H,5-6,11-12H2,1-2H3,(H2,23,24,25,26,27);9*1H
• InChIKey: KLSPJSGSDZMPET-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 361.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1959.46
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen?

The IUPAC name of 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen (CID 159171368) is 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen.

What is the SMILES notation for 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen?

The canonical SMILES for 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CCOCC4)C3)nc(Sc3ccc4c(c3)CN(CC(F)(F)F)C4=O)n2)n[nH]1.Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1ccc2cc(Sc3nc(Nc4cc(C)[nH]n4)cc(N4CC(O)(C5CC5)C4)n3)cc(F)c2n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen?

The InChIKey is KLSPJSGSDZMPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS.C25H27F3N8O2S.C24H24FN7OS.C21H23FN6S.9H2/c1-16-10-23(32-31-16)28-22-13-24(33-14-26(27,15-33)19-6-7-19)30-25(29-22)35-21-8-4-18(5-9-21)12-20(34)11-17-2-3-17;1-15-8-21(33-32-15)29-20-10-22(35-12-17(13-35)34-4-6-38-7-5-34)31-24(30-20)39-18-2-3-19-16(9-18)11-36(23(19)37)14-25(26,27)28;1-13-3-4-15-8-17(9-18(25)22(15)26-13)34-23-28-19(27-20-7-14(2)30-31-20)10-21(29-23)32-11-24(33,12-32)16-5-6-16;1-13-3-7-16(8-4-13)29-20-24-17(23-18-9-14(2)26-27-18)10-19(25-20)28-11-21(22,12-28)15-5-6-15;;;;;;;;;/h4-5,8-10,13,17,19H,2-3,6-7,11-12,14-15H2,1H3,(H2,28,29,30,31,32);2-3,8-10,17H,4-7,11-14H2,1H3,(H2,29,30,31,32,33);3-4,7-10,16,33H,5-6,11-12H2,1-2H3,(H2,27,28,29,30,31);3-4,7-10,15H,5-6,11-12H2,1-2H3,(H2,23,24,25,26,27);9*1H.

What are the key properties of 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen?

1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen has a molecular weight of 1959.46 g/mol, XLogP of 19.92, 29 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-cyclopropyl-1-[2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]azetidin-3-ol;5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one;molecular hydrogen is sourced from PubChem (CID 159171368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).