Remibrutinib

C27H27F2N5O3 — CID 118107483

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IUPACN-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESC=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
InChIKeyCUABMPOJOBCXJI-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.47
Rot. Bonds9

About Remibrutinib

Remibrutinib (PubChem CID 118107483) has the molecular formula C27H27F2N5O3 and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameRemibrutinib
PubChem CID118107483
Molecular FormulaC27H27F2N5O3
Molecular Weight507.54 g/mol
Exact Mass507.21
IUPAC NameN-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESC=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
InChIKeyCUABMPOJOBCXJI-UHFFFAOYSA-N
XLogP4.47
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 91799688
N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107436
N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107459
N-[3-[6-amino-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 141478757
N-(cyanomethyl)-4-(5-methoxy-2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25060677
N-[3-[6-amino-5-[[(2R)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107408
N-[3-[6-amino-5-[2-[methyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107427
N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107429
N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107478
N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107479
Benzamide, N-[3-[6-amino-5-[[1-(1-oxo-2-propen-1-yl)-3-azetidinyl]oxy]-4-pyrimidinyl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluoro-
CID 118107484
N-[3-[6-amino-5-[2-[[(E)-but-2-enoyl]-methylamino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107489

Frequently Asked Questions

What is the IUPAC name of Remibrutinib?
The IUPAC name of Remibrutinib (CID 118107483) is N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for Remibrutinib?
The canonical SMILES for Remibrutinib is C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.
What is the InChIKey of Remibrutinib?
The InChIKey is CUABMPOJOBCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32).
What are the key properties of Remibrutinib?
Remibrutinib has a molecular weight of 507.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Remibrutinib is sourced from PubChem (CID 118107483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).