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Pirtobrutinib

CAT: 0127-BUP02511-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02511-01Size:5 mg
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CAS Number
2101700-15-4
Purity
=98%
Smiles
COc1ccc(F)cc1C(=O)NCc1ccc(cc1)-c1nn([C@@H](C)C(F)(F)F)c(N)c1C(N)=O

Chemical Information

Pirtobrutinib

Pirtobrutinib is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-fluoro-2-methoxybenzoic acid with the amino group of 5-amino-3-[4-(aminomethyl)phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide. It is a BTK inhibitor used for the treatment of adult patients with chronic lymphocytic leukemia or small lymphocytic lymphoma. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a primary carboxamide, a secondary carboxamide, a member of benzamides, a monomethoxybenzene, a member of pyrazoles, an organofluorine compound, a primary amino compound and a member of monofluorobenzenes.

CAS Number2101700-15-4
PubChem CID129269915
IUPAC Name5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide
Molecular FormulaC22H21F4N5O3
Molecular Weight479.4
XLogP3.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity719
SMILES
C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N
InChI
InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
InChIKey
FWZAWAUZXYCBKZ-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of Pirtobrutinib
CAS: 2101700-15-4
CID: 129269915
Formula: C22H21F4N5O3
MW: 479.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.4
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass479.15805220
Monoisotopic Mass479.15805220
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
465403Pirtobrutinib
BJD70014-01(R) -Pirtobrutinib
T35844-01(R)-Pirtobrutinib
CS-O-59387Pirtobrutinib-d6
CS-O-59402Pirtobrutinib-d3
CS-O-59401Pirtobrutinib-d4
CS-O-62902Pirtobrutinib Metabolite M2
S9825-5mgPirtobrutinib (LOXO-305)
RM-P563004-01Pirtobrutinib Impurity 4
RM-P563002-01Pirtobrutinib Impurity 2

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