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    Atirmociclib

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    PharmaCompass
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    2D Structure
    Also known as: 2380321-51-5, Pf-07220060, (3s,4r)-4-((5-chloro-4-(4-fluoro-2-(2-hydroxypropan-2-yl)-1-isopropyl-1h-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)tetrahydro-2h-pyran-3-ol, Atirmociclib, Atirmociclib [usan], S743goj5lj
    Molecular Formula
    C22H27ClFN5O3
    Molecular Weight
    463.9  g/mol
    InChI Key
    QYJLBHRAPDJOSO-NVXWUHKLSA-N
    FDA UNII
    S743GOJ5LJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
    2.1.2 InChI
    InChI=1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1
    2.1.3 InChI Key
    QYJLBHRAPDJOSO-NVXWUHKLSA-N
    2.1.4 Canonical SMILES
    CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3Cl)NC4CCOCC4O)F)N=C1C(C)(C)O
    2.1.5 Isomeric SMILES
    CC(C)N1C2=C(C(=CC(=C2)C3=NC(=NC=C3Cl)N[C@@H]4CCOC[C@H]4O)F)N=C1C(C)(C)O
    2.2 Other Identifiers
    2.2.1 UNII
    S743GOJ5LJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2380321-51-5

    2. Pf-07220060

    3. (3s,4r)-4-((5-chloro-4-(4-fluoro-2-(2-hydroxypropan-2-yl)-1-isopropyl-1h-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)tetrahydro-2h-pyran-3-ol

    4. Atirmociclib

    5. Atirmociclib [usan]

    6. S743goj5lj

    7. Chembl5187755

    8. Schembl21522680

    9. Cdk4/6-in-6?

    10. Bdbm462118

    11. Ex-a5365

    12. Us10766884, Example A35

    13. Us10766884, Example A94

    14. Akos040757637

    15. At40871

    16. Ms-28536

    17. Pf 07220060 [who-dd]

    18. Hy-139450

    19. Cs-0201514

    20. Pf07220060

    21. (3s,4r)-4-({5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-(propan-2-yl)benzimidazol-5-yl]pyrimidin-2-yl}amino)oxan-3-ol

    22. (3s,4r)-4-(5-chloro-4-(4-fluoro-2-(2-hydroxypropan-2-yl)-1-isopropyl-1h-benzo[d]imidazol-6-yl)pyrimidin-2-ylamino)tetrahydro-2h-pyran-3-ol

    23. D-threo-pentitol, 1,5-anhydro-3-[[5-chloro-4-[4-fluoro-2-(1-hydroxy-1-methylethyl)-1-(1-methylethyl)-1h-benzimidazol-6-yl]-2-pyrimidinyl]amino]-2,3-dideoxy-

    2.4 Create Date
    2020-06-27
    3 Chemical and Physical Properties
    Molecular Weight 463.9 g/mol
    Molecular Formula C22H27ClFN5O3
    XLogP32.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area105
    Heavy Atom Count32
    Formal Charge0
    Complexity647
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1