1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C101H106F10N22O4S4 — CID 161147383

About 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 161147383) has the molecular formula C101H106F10N22O4S4 and a molecular weight of 2010.36 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 161147383
• Molecular Formula: C101H106F10N22O4S4
• Molecular Weight: 2010.36 g/mol
• Exact Mass: 2008.75
• IUPAC Name: 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CC1=CC(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)=NC1.CCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C)=C3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1
• InChI: InChI=1S/C26H26F4N6OS.C26H28FN5OS.C25H28FN5OS.C24H24F4N6OS/c1-15-10-21(35-34-15)31-20-12-22(36-13-25(27,14-36)17-4-5-17)33-23(32-20)38-18-6-2-16(3-7-18)11-19(37)24(8-9-24)26(28,29)30;1-16-10-22(28-13-16)29-23-12-24(32-14-26(27,15-32)19-6-7-19)31-25(30-23)34-20-8-2-17(3-9-20)11-21(33)18-4-5-18;1-3-19(32)11-17-4-8-20(9-5-17)33-24-29-22(28-21-10-16(2)13-27-21)12-23(30-24)31-14-25(26,15-31)18-6-7-18;1-14-8-20(33-32-14)29-19-10-21(34-12-23(25,13-34)16-4-5-16)31-22(30-19)36-18-6-2-15(3-7-18)9-17(35)11-24(26,27)28/h2-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,1H3,(H2,31,32,33,34,35);2-3,8-10,12,18-19H,4-7,11,13-15H2,1H3,(H,28,29,30,31);4-5,8-10,12,18H,3,6-7,11,13-15H2,1-2H3,(H,27,28,29,30);2-3,6-8,10,16H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33)
• InChIKey: UOFSXLDBMPCKHL-UHFFFAOYSA-N
• XLogP: 20.92
• TPSA: 314.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.36
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 161147383) is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CC1=CC(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)=NC1.CCC(=O)Cc1ccc(Sc2nc(NC3=NCC(C)=C3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.

What is the InChIKey of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is UOFSXLDBMPCKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6OS.C26H28FN5OS.C25H28FN5OS.C24H24F4N6OS/c1-15-10-21(35-34-15)31-20-12-22(36-13-25(27,14-36)17-4-5-17)33-23(32-20)38-18-6-2-16(3-7-18)11-19(37)24(8-9-24)26(28,29)30;1-16-10-22(28-13-16)29-23-12-24(32-14-26(27,15-32)19-6-7-19)31-25(30-23)34-20-8-2-17(3-9-20)11-21(33)18-4-5-18;1-3-19(32)11-17-4-8-20(9-5-17)33-24-29-22(28-21-10-16(2)13-27-21)12-23(30-24)31-14-25(26,15-31)18-6-7-18;1-14-8-20(33-32-14)29-19-10-21(34-12-23(25,13-34)16-4-5-16)31-22(30-19)36-18-6-2-15(3-7-18)9-17(35)11-24(26,27)28/h2-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,1H3,(H2,31,32,33,34,35);2-3,8-10,12,18-19H,4-7,11,13-15H2,1H3,(H,28,29,30,31);4-5,8-10,12,18H,3,6-7,11,13-15H2,1-2H3,(H,27,28,29,30);2-3,6-8,10,16H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33).

What are the key properties of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 2010.36 g/mol, XLogP of 20.92, 34 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutan-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-(trifluoromethyl)cyclopropyl]ethanone;1-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(3-methyl-2H-pyrrol-5-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 161147383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).