1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone

C77H81F6N17O5S3 — CID 161278401

IUPAC1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1.O=C(Cc1ccc(Sc2nc(NC3=NCC(C4CC4)=C3)cc(N3CC(O)(C4CC4)C3)n2)cc1)C1CC1
InChIInChI=1S/C28H31N5O2S.C25H26F2N6O2S.C24H24F4N6OS/c34-23(19-5-6-19)11-17-1-9-22(10-2-17)36-27-31-25(30-24-12-20(14-29-24)18-3-4-18)13-26(32-27)33-15-28(35,16-33)21-7-8-21;1-14-8-21(32-31-14)28-20-10-22(33-12-24(35,13-33)16-4-5-16)30-23(29-20)36-17-6-2-15(3-7-17)9-19(34)18-11-25(18,26)27;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/h1-2,9-10,12-13,18-19,21,35H,3-8,11,14-16H2,(H,29,30,31,32);2-3,6-8,10,16,18,35H,4-5,9,11-13H2,1H3,(H2,28,29,30,31,32);2-3,6-8,10,16H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33)
InChIKeyVETBCNQMADLSKU-UHFFFAOYSA-N
MW1534.80 g/mol
LogP13.81
Rot. Bonds27

About 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone

1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone (PubChem CID 161278401) has the molecular formula C77H81F6N17O5S3 and a molecular weight of 1534.80 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone
PubChem CID161278401
Molecular FormulaC77H81F6N17O5S3
Molecular Weight1534.80 g/mol
Exact Mass1533.57
IUPAC Name1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1.O=C(Cc1ccc(Sc2nc(NC3=NCC(C4CC4)=C3)cc(N3CC(O)(C4CC4)C3)n2)cc1)C1CC1
InChIInChI=1S/C28H31N5O2S.C25H26F2N6O2S.C24H24F4N6OS/c34-23(19-5-6-19)11-17-1-9-22(10-2-17)36-27-31-25(30-24-12-20(14-29-24)18-3-4-18)13-26(32-27)33-15-28(35,16-33)21-7-8-21;1-14-8-21(32-31-14)28-20-10-22(33-12-24(35,13-33)16-4-5-16)30-23(29-20)36-17-6-2-15(3-7-17)9-19(34)18-11-25(18,26)27;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/h1-2,9-10,12-13,18-19,21,35H,3-8,11,14-16H2,(H,29,30,31,32);2-3,6-8,10,16,18,35H,4-5,9,11-13H2,1H3,(H2,28,29,30,31,32);2-3,6-8,10,16H,4-5,9,11-13H2,1H3,(H2,29,30,31,32,33)
InChIKeyVETBCNQMADLSKU-UHFFFAOYSA-N
XLogP13.81
TPSA284.54 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001534.80
LogP ≤ 513.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone (CID 161278401) is 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)CC(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4CC4(F)F)cc3)n2)n[nH]1.O=C(Cc1ccc(Sc2nc(NC3=NCC(C4CC4)=C3)cc(N3CC(O)(C4CC4)C3)n2)cc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone?
The InChIKey is VETBCNQMADLSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S.C25H26F2N6O2S.C24H24F4N6OS/c34-23(19-5-6-19)11-17-1-9-22(10-2-17)36-27-31-25(30-24-12-20(14-29-24)18-3-4-18)13-26(32-27)33-15-28(35,16-33)21-7-8-21;1-14-8-21(32-31-14)28-20-10-22(33-12-24(35,13-33)16-4-5-16)30-23(29-20)36-17-6-2-15(3-7-17)9-19(34)18-11-25(18,26)27;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/h1-2,9-10,12-13,18-19,21,35H,3-8,11,14-16H2,(H,29,30,31,32);2-3,6-8,10,16,18,35H,4-5,9,11-13H2,1H3,(H2,28,29,30,31,32);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-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone?
1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone has a molecular weight of 1534.80 g/mol, XLogP of 13.81, 27 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(3-cyclopropyl-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-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,2-difluorocyclopropyl)ethanone is sourced from PubChem (CID 161278401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).